2-{[(4-fluorophenyl)methyl]amino}-5-nitrobenzonitrile

• ChemBase ID: 33950
• Molecular Formular: C14H10FN3O2
• Molecular Mass: 271.2465032
• Monoisotopic Mass: 271.0757048
• SMILES: [N+](=O)(c1cc(C#N)c(NCc2ccc(F)cc2)cc1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCc1ccc(cc1)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H10FN3O2/c15-12-3-1-10(2-4-12)9-17-14-6-5-13(18(19)20)7-11(14)8-16/h1-7,17H,9H2
• InChIKey: PQUBMCJTJTUSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]amino}-5-nitrobenzonitrile
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]amino}-5-nitrobenzonitrile
• Synonyms: 2-[(4-Fluorobenzyl)amino]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04521686
• PubChem SID: 160997257
• PubChem CID: 3982755

CALCULATED PROPERTIES

• Acid pKa: 12.549461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1092794
• LogD (pH = 7.4): 3.1092794
• Log P: 3.1092794
• Molar Refractivity: 74.1271 cm^3
• Polarizability: 26.297428 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false