3-(2,6-difluorophenyl)aniline

• ChemBase ID: 240785
• Molecular Formular: C12H9F2N
• Molecular Mass: 205.2033664
• Monoisotopic Mass: 205.07030573
• SMILES: c1(c2c(F)cccc2F)cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1c(F)cccc1F
• InChI: InChI=1S/C12H9F2N/c13-10-5-2-6-11(14)12(10)8-3-1-4-9(15)7-8/h1-7H,15H2
• InChIKey: XFVXSZWXTXUFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-difluorophenyl)aniline
• IUPAC Traditional name: 3-(2,6-difluorophenyl)aniline
• Synonyms: 3-(2,6-difluorophenyl)aniline

Database IDs

• MDL Number: MFCD19637699
• PubChem SID: 164296695
• PubChem CID: 64037202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0724123
• LogD (pH = 7.4): 3.0768917
• Log P: 3.0769491
• Molar Refractivity: 56.3274 cm^3
• Polarizability: 21.716763 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%