4-(3,5-difluorophenyl)aniline

• ChemBase ID: 291029
• Molecular Formular: C12H9F2N
• Molecular Mass: 205.2033664
• Monoisotopic Mass: 205.07030573
• SMILES: Nc1ccc(c2cc(F)cc(F)c2)cc1
• Canonical SMILES: Nc1ccc(cc1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C12H9F2N/c13-10-5-9(6-11(14)7-10)8-1-3-12(15)4-2-8/h1-7H,15H2
• InChIKey: SNRIKEFXLUJEQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-difluorophenyl)aniline
• IUPAC Traditional name: 4-(3,5-difluorophenyl)aniline
• Synonyms: 3',5'-Difluoro-[1,1'-biphenyl]-4-amine

Database IDs

• CAS Number: 405058-00-6
• PubChem SID: 180676560
• PubChem CID: 20782476

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0717578
• LogD (pH = 7.4): 3.0768833
• Log P: 3.0769491
• Molar Refractivity: 56.3274 cm^3
• Polarizability: 21.704966 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%