1-N-(2,4-difluorophenyl)benzene-1,2-diamine

• ChemBase ID: 247888
• Molecular Formular: C12H10F2N2
• Molecular Mass: 220.2180064
• Monoisotopic Mass: 220.08120477
• SMILES: N(c1c(cc(cc1)F)F)c1c(N)cccc1
• Canonical SMILES: Fc1ccc(c(c1)F)Nc1ccccc1N
• InChI: InChI=1S/C12H10F2N2/c13-8-5-6-11(9(14)7-8)16-12-4-2-1-3-10(12)15/h1-7,16H,15H2
• InChIKey: BGBSSHMFWJXZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2,4-difluorophenyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(2,4-difluorophenyl)benzene-1,2-diamine
• Synonyms: 1-N-(2,4-difluorophenyl)benzene-1,2-diamine

Database IDs

• MDL Number: MFCD11201984
• PubChem SID: 164303798
• PubChem CID: 29067303

CALCULATED PROPERTIES

• Acid pKa: 17.226578
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8681445
• LogD (pH = 7.4): 2.8696306
• Log P: 2.8696494
• Molar Refractivity: 59.6774 cm^3
• Polarizability: 21.543173 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.087

Product Information

• Purity: 95%