4-N-(4-fluorophenyl)pyridine-3,4-diamine

• ChemBase ID: 246922
• Molecular Formular: C11H10FN3
• Molecular Mass: 203.2156032
• Monoisotopic Mass: 203.08587556
• SMILES: c1(Nc2ccc(F)cc2)c(N)cncc1
• Canonical SMILES: Fc1ccc(cc1)Nc1ccncc1N
• InChI: InChI=1S/C11H10FN3/c12-8-1-3-9(4-2-8)15-11-5-6-14-7-10(11)13/h1-7H,13H2,(H,14,15)
• InChIKey: YWFXJNSRFLGLHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N-(4-fluorophenyl)pyridine-3,4-diamine
• IUPAC Traditional name: 4-N-(4-fluorophenyl)pyridine-3,4-diamine
• Synonyms: 4-N-(4-fluorophenyl)pyridine-3,4-diamine

Database IDs

• MDL Number: MFCD11201954
• PubChem SID: 164302832
• PubChem CID: 10679649

CALCULATED PROPERTIES

• Acid pKa: 18.765923
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5285092
• LogD (pH = 7.4): 0.7699752
• Log P: 1.5092752
• Molar Refractivity: 57.3041 cm^3
• Polarizability: 20.956522 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.017

Product Information

• Purity: 95%