2-phenyl-N-(2,2,2-trifluoroethyl)aniline

• ChemBase ID: 118006
• Molecular Formular: C14H12F3N
• Molecular Mass: 251.2469896
• Monoisotopic Mass: 251.09218405
• SMILES: C(CNc1c(c2ccccc2)cccc1)(F)(F)F
• Canonical SMILES: FC(CNc1ccccc1c1ccccc1)(F)F
• InChI: InChI=1S/C14H12F3N/c15-14(16,17)10-18-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9,18H,10H2
• InChIKey: GZOCGHXCYGVFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-(2,2,2-trifluoroethyl)aniline
• IUPAC Traditional name: 2-phenyl-N-(2,2,2-trifluoroethyl)aniline
• Synonyms: N-(2,2,2-trifluoroethyl)biphenyl-2-amine

Database IDs

• MDL Number: MFCD11121101
• PubChem SID: 162089854
• PubChem CID: 29294703

CALCULATED PROPERTIES

• Acid pKa: 14.76034
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0483356
• LogD (pH = 7.4): 4.0483456
• Log P: 4.0483456
• Molar Refractivity: 66.8381 cm^3
• Polarizability: 25.173113 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.27376

Product Information

• Purity: 95+%