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(1RS,2SR)-2-amino-1-(4-pyridyl)-3-(4-(trifluoromethyl)phenyl)-1-propanol

An aromatic alcohol, C15H15F3N2O, 296.292 g/mol.

verified record, Organic — aromatic alcohol

Identifiers

Molecular formula
C₁₅H₁₅F₃N₂O
Molecular weight
296.292 g/mol
Exact mass
296.113648 g/mol
IUPAC name
2-amino-1-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
SMILES
NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccncc1
InChI
InChI=1S/C15H15F3N2O/c16-15(17,18)12-3-1-10(2-4-12)9-13(19)14(21)11-5-7-20-8-6-11/h1-8,13-14,21H,9,19H2
InChIKey
KPSOZYYQZPDVDL-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
296.29 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
296.11364759 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
2calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
59.1 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
311calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
2calculated · reference compound database
H-bond acceptors
6calculated · reference compound database
logP
2.7038calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
59.14 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
3calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
4calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
72.3202 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0.2667calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.9117calculated · 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
21
Total atoms, hydrogen included
36
Rings
2
Aromatic rings
2
Stereocentres
2
Formal charge
0

Functional groups

  • Alcohol

    An –OH group on a saturated carbon.

  • Primary amine

    Nitrogen bonded to one carbon and two hydrogens.

  • 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 (1RS,2SR)-2-amino-1-(4-pyridyl)-3-(4-(trifluoromethyl)phenyl)-1-propanol yet.

Other names for it

The systematic name on this record is 2-amino-1-pyridin-4-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol.

The sources also call it SCHEMBL5750512.

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.

(6-Methoxy-pyridin-3-yl)-[2-(4-trifluoromethyl-phenyl)-ethyl]-amine

C15H15F3N2O

(1RS,2RS)-1-(4-fluorophenyl)-1-hydroxy-3-(4-(trifluoromethyl)phenyl)-2-propylamine

C16H15F4NO

(1RS,2SR)-2-amino-1-(3-fluorophenyl)-3-(4-(trifluoromethyl)phenyl)-1-propanol

C16H15F4NO

(1RS,2RS)-2-amino-1-(6-chloro-2-pyridyl)-3-(4-(trifluoromethyl)phenyl)-1-propanol

C15H14ClF3N2O

(1RS,2SR)-2-amino-1-(4-fluorophenyl)-3-(3-(trifluoromethyl)phenyl)-1-propanol

C16H15F4NO

(1RS,2SR)-2-amino-1-(3-chlorophenyl)-3-[4-(1,1-difluoro-2,2-dimethylpropyl)phenyl]-1-propanol

C20H24ClF2NO

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as (1RS,2SR)-2-amino-1-(4-pyridyl)-3-(4-(trifluoromethyl)phenyl)-1-propanol. 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.

1,1-dimethylethyl (1RS,2SR)-2-hydroxy-2-(4-pyridyl)-1-((4-(trifluoromethyl)phenyl)methyl)ethylcarbamate

used as a reactant

C₂₀H₂₃F₃N₂O₃, 396.409 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 C15H15F3N2O in a calculation, with every element's contribution shown.

Molarity calculator

Grams of (1RS,2SR)-2-amino-1-(4-pyridyl)-3-(4-(trifluoromethyl)phenyl)-1-propanol 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.