(1S)-1-(2-ethylphenyl)-2,2,2-trifluoroethan-1-amine

• ChemBase ID: 807069
• Molecular Formular: C10H12F3N
• Molecular Mass: 203.2041896
• Monoisotopic Mass: 203.09218405
• SMILES: N[C@H](C(F)(F)F)c1c(cccc1)CC
• Canonical SMILES: CCc1ccccc1[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C10H12F3N/c1-2-7-5-3-4-6-8(7)9(14)10(11,12)13/h3-6,9H,2,14H2,1H3/t9-/m0/s1
• InChIKey: BHNITXWLSREPOR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-ethylphenyl)-2,2,2-trifluoroethan-1-amine
• IUPAC Traditional name: (1S)-1-(2-ethylphenyl)-2,2,2-trifluoroethanamine
• Synonyms: (S)-1-(2-ETHYL-PHENYL)-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9866726
• LogD (pH = 7.4): 3.070684
• Log P: 3.0718677
• Molar Refractivity: 49.2939 cm^3
• Polarizability: 18.350506 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%