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

• ChemBase ID: 118815
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: C(CNc1ccccc1)(F)(F)F
• Canonical SMILES: FC(CNc1ccccc1)(F)F
• InChI: InChI=1S/C8H8F3N/c9-8(10,11)6-12-7-4-2-1-3-5-7/h1-5,12H,6H2
• InChIKey: IHCPNFMGAKAAKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trifluoroethyl)aniline
• IUPAC Traditional name: N-(2,2,2-trifluoroethyl)aniline
• Synonyms: N-(2,2,2-trifluoroethyl)aniline hydrochloride; N-(2,2,2-trifluoroethyl)aniline

Database IDs

• CAS Number: 351-61-1
• MDL Number: MFCD09265242; MFCD01670295
• PubChem SID: 162098527
• PubChem CID: 9596

CALCULATED PROPERTIES

• Acid pKa: 15.823744
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4010913
• LogD (pH = 7.4): 2.4011197
• Log P: 2.4011202
• Molar Refractivity: 41.7019 cm^3
• Polarizability: 14.465743 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.31576
• Hydrophobicity(logP): 2.434

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl