3-amino-4-[2-(4-fluorophenyl)diazen-1-yl]phenol

• ChemBase ID: 95678
• Molecular Formular: C12H10FN3O
• Molecular Mass: 231.2257032
• Monoisotopic Mass: 231.08079018
• SMILES: N(=N\c1ccc(cc1)F)/c1c(cc(cc1)O)N
• Canonical SMILES: Fc1ccc(cc1)/N=N/c1ccc(cc1N)O
• InChI: InChI=1S/C12H10FN3O/c13-8-1-3-9(4-2-8)15-16-12-6-5-10(17)7-11(12)14/h1-7,17H,14H2
• InChIKey: FNUHQTNYEUOYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[2-(4-fluorophenyl)diazen-1-yl]phenol
• IUPAC Traditional name: 3-amino-4-[2-(4-fluorophenyl)diazen-1-yl]phenol
• Synonyms: 3-amino-4-[2-(4-fluorophenyl)diazenyl]phenol

Database IDs

• MDL Number: MFCD01935211
• PubChem SID: 162082327
• PubChem CID: 9582280

CALCULATED PROPERTIES

• Acid pKa: 8.666665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3890407
• LogD (pH = 7.4): 3.3666048
• Log P: 3.3893502
• Molar Refractivity: 67.2747 cm^3
• Polarizability: 22.988674 Å^3
• Polar Surface Area: 70.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true