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

• ChemBase ID: 247203
• Molecular Formular: C12H11FN2
• Molecular Mass: 202.2275432
• Monoisotopic Mass: 202.09062658
• SMILES: N(c1c(N)cccc1)c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Nc1ccccc1N
• InChI: InChI=1S/C12H11FN2/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8,15H,14H2
• InChIKey: KPJIGTRNAZHTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10695088
• PubChem SID: 164303113
• PubChem CID: 14819973

CALCULATED PROPERTIES

• Acid pKa: 19.693274
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7240627
• LogD (pH = 7.4): 2.726911
• Log P: 2.7269475
• Molar Refractivity: 59.461 cm^3
• Polarizability: 21.848398 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.838

Product Information

• Purity: 95%