3-{[4-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one

• ChemBase ID: 58347
• Molecular Formular: C13H12F3NO
• Molecular Mass: 255.2356896
• Monoisotopic Mass: 255.08709867
• SMILES: C1CCC(=CC1=O)Nc1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)NC1=CC(=O)CCC1)(F)F
• InChI: InChI=1S/C13H12F3NO/c14-13(15,16)9-4-6-10(7-5-9)17-11-2-1-3-12(18)8-11/h4-8,17H,1-3H2
• InChIKey: KNRVWVGPQLDFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one
• IUPAC Traditional name: 3-{[4-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one
• Synonyms: 3-{[4-(Trifluoromethyl)phenyl]amino}-cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD01109147
• PubChem SID: 162063110
• PubChem CID: 2748627

CALCULATED PROPERTIES

• Acid pKa: 17.41026
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9714124
• LogD (pH = 7.4): 2.9714139
• Log P: 2.9714139
• Molar Refractivity: 65.3512 cm^3
• Polarizability: 22.706291 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false