3-{[2-chloro-5-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one

• ChemBase ID: 58341
• Molecular Formular: C13H11ClF3NO
• Molecular Mass: 289.6807496
• Monoisotopic Mass: 289.04812632
• SMILES: C1CCC(=CC1=O)Nc1c(ccc(c1)C(F)(F)F)Cl
• Canonical SMILES: FC(c1ccc(c(c1)NC1=CC(=O)CCC1)Cl)(F)F
• InChI: InChI=1S/C13H11ClF3NO/c14-11-5-4-8(13(15,16)17)6-12(11)18-9-2-1-3-10(19)7-9/h4-7,18H,1-3H2
• InChIKey: QNFFRBZULKFNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-chloro-5-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one
• IUPAC Traditional name: 3-{[2-chloro-5-(trifluoromethyl)phenyl]amino}cyclohex-2-en-1-one
• Synonyms: 3-{[2-Chloro-5-(trifluoromethyl)phenyl]-amino}cyclohex-2-en-1-one

Database IDs

• MDL Number: MFCD15146471
• PubChem SID: 162063104
• PubChem CID: 45033003

CALCULATED PROPERTIES

• Acid pKa: 15.494436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5754585
• LogD (pH = 7.4): 3.5754585
• Log P: 3.5754585
• Molar Refractivity: 70.156 cm^3
• Polarizability: 24.680159 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