(1R)-1-[4-(trifluoromethyl)phenyl]ethan-1-amine

• ChemBase ID: 93301
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: N[C@@H](c1ccc(cc1)C(F)(F)F)C
• Canonical SMILES: C[C@H](c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C9H10F3N/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-6H,13H2,1H3/t6-/m1/s1
• InChIKey: GUMZDWPMXGQNBG-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[4-(trifluoromethyl)phenyl]ethan-1-amine
• IUPAC Traditional name: (1R)-1-[4-(trifluoromethyl)phenyl]ethanamine
• Synonyms: (S)-alpha-Methyl-4-(trifluoromethyl)benzylamine; (1S)-1-[4-(Trifluoromethyl)phenyl]ethylamine; (1R)-1-[4-(trifluoromethyl)phenyl]ethan-1-amine; (1R)-1-[4-(Trifluoromethyl)phenyl]ethylamine 98%

Database IDs

• CAS Number: 578027-35-7; 84499-73-0
• MDL Number: MFCD06761837; MFCD03093009
• PubChem SID: 162079986
• PubChem CID: 821259

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6098014
• LogD (pH = 7.4): 0.18169774
• Log P: 2.3934379
• Molar Refractivity: 44.9239 cm^3
• Polarizability: 16.59493 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/20mm
• Density: 1.030
• Hydrophobicity(logP): 2.286

Safety Information

• Storage Warning: Harmful/Irritant; Irritant

Product Information

• Purity: 95%