[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](ethyl)amine

• ChemBase ID: 798800
• Molecular Formular: C12H13F6N
• Molecular Mass: 285.2287392
• Monoisotopic Mass: 285.09521874
• SMILES: [C@@H](C)(NCC)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCN[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C12H13F6N/c1-3-19-7(2)8-4-9(11(13,14)15)6-10(5-8)12(16,17)18/h4-7,19H,3H2,1-2H3/t7-/m0/s1
• InChIKey: JIIKPRUZFBFLKD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](ethyl)amine
• IUPAC Traditional name: [(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl](ethyl)amine
• Synonyms: (S)-1-(3,5-bis(trifluoromethyl)phenyl)-N-ethylethanamine

Database IDs

• CAS Number: 672906-75-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8903651
• LogD (pH = 7.4): 1.9989817
• Log P: 4.0606747
• Molar Refractivity: 60.4208 cm^3
• Polarizability: 21.678368 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%