2-(3,4,5-trifluorophenyl)aniline

• ChemBase ID: 285995
• Molecular Formular: C12H8F3N
• Molecular Mass: 223.1938296
• Monoisotopic Mass: 223.06088392
• SMILES: c1(cc(c(c(c1)F)F)F)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C12H8F3N/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16/h1-6H,16H2
• InChIKey: FTIKVBVUYPQUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trifluorophenyl)aniline
• IUPAC Traditional name: 2-(3,4,5-trifluorophenyl)aniline
• Synonyms: 3',4',5'-Trifluoro-[1,1'-biphenyl]-2-amine; 2-(3,4,5-trifluorophenyl)aniline

Database IDs

• CAS Number: 915416-45-4
• MDL Number: MFCD14603436
• PubChem SID: 180671526
• PubChem CID: 44249263

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.217323
• LogD (pH = 7.4): 3.2196217
• Log P: 3.219651
• Molar Refractivity: 56.5438 cm^3
• Polarizability: 21.402525 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 3.174

Product Information

• Purity: 95%; 95+%