4-chloro-8-(trifluoromethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 98115
• Molecular Formular: C10H5ClF3NO
• Molecular Mass: 247.6010096
• Monoisotopic Mass: 247.00117613
• SMILES: [nH]1c(=O)cc(c2cccc(c12)C(F)(F)F)Cl
• Canonical SMILES: O=c1cc(Cl)c2c([nH]1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO/c11-7-4-8(16)15-9-5(7)2-1-3-6(9)10(12,13)14/h1-4H,(H,15,16)
• InChIKey: PQCSVYRBDRJKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-(trifluoromethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-chloro-8-(trifluoromethyl)-1H-quinolin-2-one
• Synonyms: 4-Chloro-1,2-dihydro-2-oxo-8-(trifluoromethyl)quinoline; 4-Chloro-8-(trifluoromethyl)quinolin-2(1H)-one

Database IDs

• CAS Number: 955288-52-5
• PubChem SID: 162084578
• PubChem CID: 17039586

CALCULATED PROPERTIES

• Acid pKa: 12.255182
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6290538
• LogD (pH = 7.4): 2.629048
• Log P: 2.6290538
• Molar Refractivity: 55.9691 cm^3
• Polarizability: 19.30122 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon