chempirical

Benzeneacetic acid, α-hydroxy-, (αR)-(1R,2S)-compd. with 2-(3,4-difluorophenyl)cyclopropanamine (1:1)

C17H17F2NO3CAS 376608-71-8321.32 g/mol

Open in Covalent MOL file
H2NFFOHOHO
AlcoholAryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C17H17F2NO3
Molar mass
321.32 g/mol
Exact mass
321.1176 Da
logP
2.58Crippen estimate
Polar surface area
83.5 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
3
Stereocentres
R, S, Rin SMILES atom order

Identifiers

CAS number
376608-71-8
SMILES
N[C@@H]1C[C@H]1c1ccc(F)c(F)c1.O=C(O)[C@H](O)c1ccccc1
InChIKey
GUESUQPLVFMJIT-KLTOLQSASA-N
InChI
InChI=1S/C9H9F2N.C8H8O3/c10-7-2-1-5(3-8(7)11)6-4-9(6)12;9-7(8(10)11)6-4-2-1-3-5-6/h1-3,6,9H,4,12H2;1-5,7,9H,(H,10,11)/t6-,9+;7-/m01/s1

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Names and synonyms

1 names
  • Benzeneacetic acid, α-hydroxy-, (αR)-, compd. with (1R,2S)-2-(3,4-difluorophenyl)cyclopropanamine (1:1)

Work with Benzeneacetic acid, α-hydroxy-, (αR)-(1R,2S)-compd. with 2-(3,4-difluorophenyl)cyclopropanamine (1:1)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(3,4-Difluorophenyl)-2-hydroxyacetic acid132741-29-862 % similar (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine220352-38-559 % similar (1R Trans)-2-(3,4-difluorophenyl)cyclopropane amine1156491-10-955 % similar (S)-Mandelic acid17199-29-052 % similar (-)-Mandelic acid611-71-252 % similar Mandelic acid611-72-352 % similar Mandelic acid90-64-252 % similar Methenamine mandelate587-23-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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