4-[4-fluoro-3-(trifluoromethyl)phenyl]aniline

• ChemBase ID: 290531
• Molecular Formular: C13H9F4N
• Molecular Mass: 255.2108728
• Monoisotopic Mass: 255.06711217
• SMILES: Nc1ccc(c2ccc(F)c(C(F)(F)F)c2)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C13H9F4N/c14-12-6-3-9(7-11(12)13(15,16)17)8-1-4-10(18)5-2-8/h1-7H,18H2
• InChIKey: BLYQKDCPRQEGOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-fluoro-3-(trifluoromethyl)phenyl]aniline
• IUPAC Traditional name: 4-[4-fluoro-3-(trifluoromethyl)phenyl]aniline
• Synonyms: 4'-Fluoro-3'-(trifluoromethyl)-[1,1'-biphenyl]-4-amine

Database IDs

• CAS Number: 942474-96-6
• PubChem SID: 180676062
• PubChem CID: 26597797

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8066351
• LogD (pH = 7.4): 3.8120265
• Log P: 3.8120956
• Molar Refractivity: 62.0847 cm^3
• Polarizability: 23.077473 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%