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(2'-Ethylaminomethyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester

An aromatic ester, C21H24F3NO3, 395.421 g/mol.

verified record, Organic — aromatic ester

Identifiers

Molecular formula
C₂₁H₂₄F₃NO₃
Molecular weight
395.421 g/mol
Exact mass
395.170828 g/mol
IUPAC name
ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
SMILES
CCNCc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)OCC)ccc1OC
InChI
InChI=1S/C21H24F3NO3/c1-4-25-13-15-12-16(21(22,23)24)7-8-17(15)18-10-14(6-9-19(18)27-3)11-20(26)28-5-2/h6-10,12,25H,4-5,11,13H2,1-3H3
InChIKey
LMTCZDQWSJMYEW-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
395.4 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
395.17082811 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
4.3calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
47.6 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
486calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
1calculated · reference compound database
H-bond acceptors
7calculated · reference compound database
logP
4.5961calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
47.56 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
1calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
4calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
8calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
101.1497 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.381calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.6641calculated · 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
28
Total atoms, hydrogen included
52
Rings
2
Aromatic rings
2
Stereocentres
0
Formal charge
0

Functional groups

  • Ester

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

  • Ether

    An oxygen bridging two carbons.

  • Secondary amine

    Nitrogen bonded to two 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 (2'-Ethylaminomethyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester yet.

Other names for it

The systematic name on this record is ethyl 2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate.

The sources also call it SCHEMBL138850.

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'-Ethylaminomethyl-6-methoxy-5'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester

C21H24F3NO3

(2'-Ethylaminomethyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid methyl ester

C20H22F3NO3

(2'-Hydroxymethyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester

C19H19F3O4

(2'-Aminomethyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester

C19H20F3NO3

(2'-Formyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester

C19H17F3O4

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as (2'-Ethylaminomethyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl 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.

(2'-{[Ethyl-(1-hydroxy-cyclopropanecarbonyl)-amino]-methyl}-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester

formed as a product

C₂₅H₂₈F₃NO₅, 479.495 g/mol.

(2'-{[(2-Chloro-acetyl)-ethyl-amino]-methyl)-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester

formed as a product

C₂₃H₂₅ClF₃NO₄, 471.903 g/mol.

(2'-{[(2,2-Dimethyl-propionyl)-ethyl-amino]-methyl}-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl ester

formed as a product

C₂₆H₃₂F₃NO₄, 479.539 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

Molar mass calculator

Work with C21H24F3NO3 in a calculation, with every element's contribution shown.

Molarity calculator

Grams of (2'-Ethylaminomethyl-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid ethyl 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.