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

• ChemBase ID: 242021
• Molecular Formular: C12H9F3N2
• Molecular Mass: 238.2084696
• Monoisotopic Mass: 238.07178296
• SMILES: N(c1c(cc(cc1)F)N)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)N)Nc1ccc(cc1F)F
• InChI: InChI=1S/C12H9F3N2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,17H,16H2
• InChIKey: MRSONIDVJWSUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11201979
• PubChem SID: 164297931
• PubChem CID: 29067297

CALCULATED PROPERTIES

• Acid pKa: 17.250702
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0122354
• LogD (pH = 7.4): 3.01235
• Log P: 3.0123515
• Molar Refractivity: 59.8938 cm^3
• Polarizability: 21.31146 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.351

Product Information

• Purity: 95%