4-(trifluoromethyl)quinoline-3-carboxylic acid

• ChemBase ID: 100545
• Molecular Formular: C11H6F3NO2
• Molecular Mass: 241.1660496
• Monoisotopic Mass: 241.0350631
• SMILES: n1cc(c(c2ccccc12)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1C(F)(F)F)cccc2
• InChI: InChI=1S/C11H6F3NO2/c12-11(13,14)9-6-3-1-2-4-8(6)15-5-7(9)10(16)17/h1-5H,(H,16,17)
• InChIKey: DPBXCLYXJCGTOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)quinoline-3-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)quinoline-3-carboxylic acid
• Synonyms: 4-(Trifluoromethyl)quinoline-3-carboxylic acid 97%; 4-(trifluoromethyl)quinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD08458130
• PubChem SID: 162086978
• PubChem CID: 11064536

CALCULATED PROPERTIES

• Acid pKa: 3.751712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.797588
• LogD (pH = 7.4): -0.6662045
• Log P: 2.4160275
• Molar Refractivity: 53.2092 cm^3
• Polarizability: 20.406425 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%