(3-phenylpropyl)(2,2,2-trifluoroethyl)amine

• ChemBase ID: 124768
• Molecular Formular: C11H14F3N
• Molecular Mass: 217.2307696
• Monoisotopic Mass: 217.10783411
• SMILES: C(F)(F)(F)CNCCCc1ccccc1
• Canonical SMILES: FC(CNCCCc1ccccc1)(F)F
• InChI: InChI=1S/C11H14F3N/c12-11(13,14)9-15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,15H,4,7-9H2
• InChIKey: XBKIFVWVOLMCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenylpropyl)(2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: (3-phenylpropyl)(2,2,2-trifluoroethyl)amine
• Synonyms: 3-phenyl-N-(2,2,2-trifluoroethyl)propan-1-amine

Database IDs

• PubChem SID: 162219121
• PubChem CID: 28595928

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0078228
• LogD (pH = 7.4): 3.2164905
• Log P: 3.2199206
• Molar Refractivity: 54.1121 cm^3
• Polarizability: 20.17204 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true