(1S)-2,2,2-trifluoro-1-phenylethan-1-amine

• ChemBase ID: 799405
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: [C@H](C(F)(F)F)(N)c1ccccc1
• Canonical SMILES: N[C@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C8H8F3N/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2/t7-/m0/s1
• InChIKey: DZCAUMADOBDJJH-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-phenylethan-1-amine
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-phenylethanamine
• Synonyms: (S)-2,2,2-TRIFLUORO-1-PHENYL-ETHYLAMINE; (S)-2,2,2-trifluoro-1-phenylethanamine

Database IDs

• CAS Number: 14395-53-0; 62197-94-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.028292
• LogD (pH = 7.4): 2.112688
• Log P: 2.1138775
• Molar Refractivity: 39.6517 cm^3
• Polarizability: 14.804085 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%