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Carbamic acid,n-[2-amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]-,1,1-dimethylethyl ester

An aromatic ester, C14H20F3N3O2, 319.327 g/mol.

verified record, Organic — aromatic ester

Identifiers

Molecular formula
C₁₄H₂₀F₃N₃O₂
Molecular weight
319.327 g/mol
Exact mass
319.150762 g/mol
IUPAC name
tert-butyl N-[2-amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamate
SMILES
CN(C)c1cc(NC(=O)OC(C)(C)C)c(N)cc1C(F)(F)F
InChI
InChI=1S/C14H20F3N3O2/c1-13(2,3)22-12(21)19-10-7-11(20(4)5)8(6-9(10)18)14(15,16)17/h6-7H,18H2,1-5H3,(H,19,21)
InChIKey
MEGIEGFVRNXYSU-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
319.32 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
319.15076138 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
2.8calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
67.6 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
394calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
2calculated · reference compound database
H-bond acceptors
7calculated · reference compound database
logP
3.7006calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
67.59 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
2calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
4calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
2calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
80.0401 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.5calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.8157calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
22
Total atoms, hydrogen included
42
Rings
1
Aromatic rings
1
Stereocentres
0
Formal charge
0

Functional groups

  • Ester

    A carbonyl bonded to an oxygen that links to another carbon.

  • Amide

    A carbonyl bonded directly to nitrogen.

  • Ether

    An oxygen bridging two carbons.

  • Primary aromatic amine

    An –NH2 group attached directly to an aromatic ring, as in aniline. Much less basic than an alkyl amine, because the lone pair is delocalised into the ring.

  • Tertiary aromatic amine

    A nitrogen bonded to an aromatic ring and two other carbons.

  • Halide (C–X)

    A halogen atom attached to carbon.

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves Carbamic acid,n-[2-amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]-,1,1-dimethylethyl ester yet.

Other names for it

The systematic name on this record is tert-butyl N-[2-amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamate.

The sources also call it SCHEMBL2320229, DB-374307.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

(2-Amino-5-fluoro-4-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester

C12H14F4N2O2

(2-Amino-5-methyl-4-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester

C13H17F3N2O2

(2-Amino-5-chloro-4-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester

C12H14ClF3N2O2

(2-Amino-4-chloro-5-dimethylamino-phenyl)-carbamic acid tert.-butyl ester

C13H20ClN3O2

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as Carbamic acid,n-[2-amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]-,1,1-dimethylethyl ester. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

(RS)-[5-Dimethylamino-2-(3-{3-[3-methyl-4-(tetrahydro-pyran-2-yloxymethyl)-isoxazol-5-yl]-phenyl}-3-oxo-propionylamino)-4-trifluoromethyl-phenyl]-carbamic acid tert.-butyl ester

formed as a product

C₃₃H₃₉F₃N₄O₇, 660.69 g/mol.

(RS)-3-{3-[3-methyl-4-(tetrahydro-pyran-2-yloxymethyl)-isoxazol-5-yl]-phenyl}-3-oxo-propionic acid tert.-butyl ester

used as a reactant

C₂₃H₂₉NO₆, 415.486 g/mol.

(5-Dimethylamino-2-{3-[3-(6-methyl-pyridin-3-yl)-phenyl]-3-oxo-propionylamino}-4-trifluoromethyl-phenyl)-carbamic acid tert-butyl ester

formed as a product

C₂₉H₃₁F₃N₄O₄, 556.585 g/mol.

(5-Dimethylamino-2-{3-[3-(2-methylsulfanyl-imidazol-1-yl)-phenyl]-3-oxo-propionylamino}-4-trifluoromethyl-phenyl)-carbamic acid tert.-butyl ester

formed as a product

C₂₇H₃₀F₃N₅O₄S, 577.629 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under C

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C14H20F3N3O2 in a calculation, with every element's contribution shown.

Molarity calculator

Grams of Carbamic acid,n-[2-amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]-,1,1-dimethylethyl ester for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.