(1S)-1-[2-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 93298
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: N[C@H](c1c(cccc1)C(F)(F)F)C
• Canonical SMILES: C[C@@H](c1ccccc1C(F)(F)F)N
• InChI: InChI=1S/C9H10F3N/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-6H,13H2,1H3/t6-/m0/s1
• InChIKey: DPLIMKBGTYIUCB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[2-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: (1S)-1-[2-(trifluoromethyl)phenyl]ethanamine
• Synonyms: (1S)-1-[2-(trifluoromethyl)phenyl]ethan-1-amine; 2-[(1R)-1-(Aminoethyl)]benzotrifluoride; (R)-alpha-Methyl-2-(trifluoromethyl)benzylamine; (1R)-1-[2-(Trifluoromethyl)phenyl]ethylamine

Database IDs

• CAS Number: 127733-46-4
• MDL Number: MFCD03093002; MFCD03093003
• PubChem SID: 162079983
• PubChem CID: 7023582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5914454
• LogD (pH = 7.4): 0.3711099
• Log P: 2.3934379
• Molar Refractivity: 44.9239 cm^3
• Polarizability: 16.594938 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.286

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%