3-[(4-fluoro-2-nitrophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 58352
• Molecular Formular: C14H15FN2O3
• Molecular Mass: 278.2789032
• Monoisotopic Mass: 278.10667057
• SMILES: C1C(CC(=CC1=O)Nc1c(cc(cc1)F)[N+](=O)[O-])(C)C
• Canonical SMILES: O=C1C=C(Nc2ccc(cc2[N+](=O)[O-])F)CC(C1)(C)C
• InChI: InChI=1S/C14H15FN2O3/c1-14(2)7-10(6-11(18)8-14)16-12-4-3-9(15)5-13(12)17(19)20/h3-6,16H,7-8H2,1-2H3
• InChIKey: VVVDNTKCWUSDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluoro-2-nitrophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 3-[(4-fluoro-2-nitrophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• Synonyms: 3-[(4-Fluoro-2-nitrophenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD00656354
• PubChem SID: 162063115
• PubChem CID: 45033006

CALCULATED PROPERTIES

• Acid pKa: 13.472924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4133177
• LogD (pH = 7.4): 3.4133172
• Log P: 3.4133177
• Molar Refractivity: 75.9423 cm^3
• Polarizability: 26.89888 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false