4-(4-amino-3-fluorophenyl)-2-fluoroaniline

• ChemBase ID: 290985
• Molecular Formular: C12H10F2N2
• Molecular Mass: 220.2180064
• Monoisotopic Mass: 220.08120477
• SMILES: Nc1ccc(c2ccc(N)c(F)c2)cc1F
• Canonical SMILES: Nc1ccc(cc1F)c1ccc(c(c1)F)N
• InChI: InChI=1S/C12H10F2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2
• InChIKey: LVNPGQZSPDFZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-amino-3-fluorophenyl)-2-fluoroaniline
• IUPAC Traditional name: 4-(4-amino-3-fluorophenyl)-2-fluoroaniline
• Synonyms: 3,3'-Difluoro-[1,1'-biphenyl]-4,4'-diamine

Database IDs

• CAS Number: 448-97-5
• PubChem SID: 180676516
• PubChem CID: 196976

CALCULATED PROPERTIES

• Acid pKa: 19.112389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2474964
• LogD (pH = 7.4): 2.2480166
• Log P: 2.248023
• Molar Refractivity: 61.0278 cm^3
• Polarizability: 22.849236 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%