2-(3,4-difluorophenyl)aniline

• ChemBase ID: 19402
• Molecular Formular: C12H9F2N
• Molecular Mass: 205.2033664
• Monoisotopic Mass: 205.07030573
• SMILES: c1(c2c(N)cccc2)cc(c(cc1)F)F
• Canonical SMILES: Nc1ccccc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H9F2N/c13-10-6-5-8(7-11(10)14)9-3-1-2-4-12(9)15/h1-7H,15H2
• InChIKey: HFHHGKVFBPGNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)aniline
• IUPAC Traditional name: 2-(3,4-difluorophenyl)aniline
• Synonyms: 3',4'-Difluoro[1,1'-biphenyl]-2-amine

Database IDs

• MDL Number: MFCD08687551
• PubChem SID: 160982709
• PubChem CID: 26188946

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0727832
• LogD (pH = 7.4): 3.0768964
• Log P: 3.0769491
• Molar Refractivity: 56.3274 cm^3
• Polarizability: 21.70314 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false