4-(2,2,2-trifluoroethyl)aniline

• ChemBase ID: 278737
• Molecular Formular: C8H8F3N
• Molecular Mass: 175.1510296
• Monoisotopic Mass: 175.06088392
• SMILES: C(Cc1ccc(N)cc1)(F)(F)F
• Canonical SMILES: FC(Cc1ccc(cc1)N)(F)F
• InChI: InChI=1S/C8H8F3N/c9-8(10,11)5-6-1-3-7(12)4-2-6/h1-4H,5,12H2
• InChIKey: DALKOEVEKVKJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethyl)aniline
• IUPAC Traditional name: 4-(2,2,2-trifluoroethyl)aniline
• Synonyms: 4-(2,2,2-trifluoroethyl)aniline

Database IDs

• CAS Number: 131395-17-0
• MDL Number: MFCD04972985; MFCDN/A4972985
• PubChem SID: 164334647
• PubChem CID: 14836858

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2862418
• LogD (pH = 7.4): 2.2923925
• Log P: 2.2924714
• Molar Refractivity: 41.1839 cm^3
• Polarizability: 14.390952 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%; 95+%; 98%