4-(2-chloro-6-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 310133
• Molecular Formular: C10H9ClFNO
• Molecular Mass: 213.6359632
• Monoisotopic Mass: 213.03566981
• SMILES: C1(c2c(Cl)cccc2F)CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)c1c(F)cccc1Cl
• InChI: InChI=1S/C10H9ClFNO/c11-7-2-1-3-8(12)10(7)6-4-9(14)13-5-6/h1-3,6H,4-5H2,(H,13,14)
• InChIKey: BEYHRDFBLQUXIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-6-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(2-chloro-6-fluorophenyl)pyrrolidin-2-one
• Synonyms: 4-(2-chloro-6-fluorophenyl)-2-pyrrolidinone

Database IDs

• CAS Number: 60610-98-2

CALCULATED PROPERTIES

• Log P: 1.665914
• Molar Refractivity: 51.8457 cm^3
• Polarizability: 19.789852 Å^3
• Polar Surface Area: 29.1 Å^2
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.665914
• LogD (pH = 7.4): 1.6659108