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

• ChemBase ID: 233749
• Molecular Formular: C12H10FN3O2
• Molecular Mass: 247.2251032
• Monoisotopic Mass: 247.0757048
• SMILES: [N+](=O)(c1cc(c(Nc2ccc(F)cc2)cc1)N)[O-]
• Canonical SMILES: Fc1ccc(cc1)Nc1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C12H10FN3O2/c13-8-1-3-9(4-2-8)15-12-6-5-10(16(17)18)7-11(12)14/h1-7,15H,14H2
• InChIKey: WGSQXGNIVCKFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4-fluorophenyl)-4-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 1-N-(4-fluorophenyl)-4-nitrobenzene-1,2-diamine
• Synonyms: N-(2-amino-4-nitrophenyl)-N-(4-fluorophenyl)amine

Database IDs

• MDL Number: MFCD04621662
• PubChem SID: 164289659
• PubChem CID: 3803254

CALCULATED PROPERTIES

• Acid pKa: 15.926758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6669097
• LogD (pH = 7.4): 2.6669314
• Log P: 2.6669319
• Molar Refractivity: 66.7857 cm^3
• Polarizability: 23.774406 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 3.213

Product Information

• Purity: 95%