2-chloro-1-(8-fluoro-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 254142
• Molecular Formular: C11H11ClFNO
• Molecular Mass: 227.6625432
• Monoisotopic Mass: 227.05131988
• SMILES: N1(c2c(F)cccc2CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCc2c1c(F)ccc2
• InChI: InChI=1S/C11H11ClFNO/c12-7-10(15)14-6-2-4-8-3-1-5-9(13)11(8)14/h1,3,5H,2,4,6-7H2
• InChIKey: VTFJAHBKYAKGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(8-fluoro-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(8-fluoro-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-8-fluoro-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09802076
• PubChem SID: 164310052
• PubChem CID: 25323896

CALCULATED PROPERTIES

• Acid pKa: 16.7291
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.239525
• LogD (pH = 7.4): 2.239525
• Log P: 2.239525
• Molar Refractivity: 56.9171 cm^3
• Polarizability: 21.552893 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%