(1S)-2,2,2-trifluoro-1-(2-methylphenyl)ethan-1-amine

• ChemBase ID: 806913
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: N[C@H](C(F)(F)F)c1c(cccc1)C
• Canonical SMILES: Cc1ccccc1[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C9H10F3N/c1-6-4-2-3-5-7(6)8(13)9(10,11)12/h2-5,8H,13H2,1H3/t8-/m0/s1
• InChIKey: HBPCGCQLMHJYHR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2,2,2-trifluoro-1-(2-methylphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-2,2,2-trifluoro-1-(2-methylphenyl)ethanamine
• Synonyms: (1S)-2,2,2-TRIFLUORO-1-(2-METHYLPHENYL)ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5408456
• LogD (pH = 7.4): 2.626096
• Log P: 2.6272988
• Molar Refractivity: 44.6929 cm^3
• Polarizability: 16.540138 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%