2-chloro-1-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 16842
• Molecular Formular: C12H13ClFNO
• Molecular Mass: 241.6891232
• Monoisotopic Mass: 241.06696994
• SMILES: c12c(CCC(N1C(=O)CCl)C)cc(cc2)F
• Canonical SMILES: ClCC(=O)N1C(C)CCc2c1ccc(c2)F
• InChI: InChI=1S/C12H13ClFNO/c1-8-2-3-9-6-10(14)4-5-11(9)15(8)12(16)7-13/h4-6,8H,2-3,7H2,1H3
• InChIKey: IBNJYMSLQFJRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(6-fluoro-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-6-fluoro-2-methyl-1,2,3,4-tetrahydroquinoline; 2-Chloro-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-ethanone

Database IDs

• CAS Number: 544692-44-6
• MDL Number: MFCD03383529
• PubChem SID: 160980149
• PubChem CID: 3155802

CALCULATED PROPERTIES

• Acid pKa: 16.765772
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6561003
• LogD (pH = 7.4): 2.6561003
• Log P: 2.6561003
• Molar Refractivity: 61.3359 cm^3
• Polarizability: 23.377645 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false