[2-(3-fluorobenzoyl)-4-nitrophenyl]methanamine

• ChemBase ID: 94239
• Molecular Formular: C14H11FN2O3
• Molecular Mass: 274.2471432
• Monoisotopic Mass: 274.07537044
• SMILES: O=C(c1cc(ccc1CN)[N+](=O)[O-])c1cc(ccc1)F
• Canonical SMILES: NCc1ccc(cc1C(=O)c1cccc(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C14H11FN2O3/c15-11-3-1-2-9(6-11)14(18)13-7-12(17(19)20)5-4-10(13)8-16/h1-7H,8,16H2
• InChIKey: NFXXUHCKUWWZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-fluorobenzoyl)-4-nitrophenyl]methanamine
• IUPAC Traditional name: [2-(3-fluorobenzoyl)-4-nitrophenyl]methanamine
• Synonyms: 2'-Fluoro-2-methylamino-5-nitrobenzophenone

Database IDs

• MDL Number: MFCD09258922
• PubChem SID: 162080894
• PubChem CID: 26985068

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11513744
• LogD (pH = 7.4): 1.4374869
• Log P: 2.6410534
• Molar Refractivity: 72.648 cm^3
• Polarizability: 26.89566 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true