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

• ChemBase ID: 243815
• Molecular Formular: C12H9BrF2N2
• Molecular Mass: 299.1140664
• Monoisotopic Mass: 297.99171674
• SMILES: N(c1c(cc(N)cc1)Br)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Nc1ccc(cc1Br)N
• InChI: InChI=1S/C12H9BrF2N2/c13-9-6-8(16)2-4-11(9)17-12-3-1-7(14)5-10(12)15/h1-6,17H,16H2
• InChIKey: ZORIOODRBDTNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16511855
• PubChem SID: 164299725
• PubChem CID: 61719047

CALCULATED PROPERTIES

• Acid pKa: 18.204126
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6145399
• LogD (pH = 7.4): 3.6380932
• Log P: 3.6384022
• Molar Refractivity: 67.3002 cm^3
• Polarizability: 24.485924 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.071

Product Information

• Purity: 95%