(1S)-1-[2-(aminomethyl)phenyl]-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 806919
• Molecular Formular: C9H11F3N2
• Molecular Mass: 204.1922496
• Monoisotopic Mass: 204.08743302
• SMILES: N[C@H](C(F)(F)F)c1c(cccc1)CN
• Canonical SMILES: NCc1ccccc1[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C9H11F3N2/c10-9(11,12)8(14)7-4-2-1-3-6(7)5-13/h1-4,8H,5,13-14H2/t8-/m0/s1
• InChIKey: BXFXNLBGSDBWPN-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[2-(aminomethyl)phenyl]-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1S)-1-[2-(aminomethyl)phenyl]-2,2,2-trifluoroethanamine
• Synonyms: (S)-1-(2-AMINOMETHYL-PHENYL)-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8005613
• LogD (pH = 7.4): -0.73056126
• Log P: 1.239646
• Molar Refractivity: 48.1251 cm^3
• Polarizability: 18.130117 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%