1-(4-fluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 95319
• Molecular Formular: C15H10FNO3
• Molecular Mass: 271.2432032
• Monoisotopic Mass: 271.06447141
• SMILES: [N+](=O)(c1ccccc1/C=C/C(=O)c1ccc(cc1)F)[O-]
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H10FNO3/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17(19)20/h1-10H
• InChIKey: ZBBRTLSRNUZSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
• Synonyms: 1-(4-fluorophenyl)-3-(2-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01569846
• PubChem SID: 162081969
• PubChem CID: 5346493

CALCULATED PROPERTIES

• Acid pKa: 15.597616
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9730115
• LogD (pH = 7.4): 3.9730115
• Log P: 3.9730115
• Molar Refractivity: 74.4181 cm^3
• Polarizability: 26.872276 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true