6-chloro-4-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase ID: 267406
• Molecular Formular: C11H5ClF3NO2
• Molecular Mass: 275.6111096
• Monoisotopic Mass: 274.99609075
• SMILES: c1(c(C(=O)O)cnc2c1cc(cc2)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc2c(c1)c(c(cn2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C11H5ClF3NO2/c12-5-1-2-8-6(3-5)9(11(13,14)15)7(4-16-8)10(17)18/h1-4H,(H,17,18)
• InChIKey: XGRZSYIRQHIHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-(trifluoromethyl)quinoline-3-carboxylic acid
• Synonyms: 6-chloro-4-(trifluoromethyl)quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD09040802
• PubChem SID: 164323316
• PubChem CID: 16228835

CALCULATED PROPERTIES

• Acid pKa: 3.6412814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3987328
• LogD (pH = 7.4): -0.06384846
• Log P: 3.2703764
• Molar Refractivity: 58.014 cm^3
• Polarizability: 22.385387 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.032

Product Information

• Purity: 95%