4-(trifluoromethyl)quinoline

• ChemBase ID: 100871
• Molecular Formular: C10H6F3N
• Molecular Mass: 197.1565496
• Monoisotopic Mass: 197.04523386
• SMILES: n1ccc(c2c1cccc2)C(F)(F)F
• Canonical SMILES: FC(c1ccnc2c1cccc2)(F)F
• InChI: InChI=1S/C10H6F3N/c11-10(12,13)8-5-6-14-9-4-2-1-3-7(8)9/h1-6H
• InChIKey: CLYXBXQWMBMXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-(trifluoromethyl)quinoline
• Synonyms: 4-(Trifluoromethyl)quinoline

Database IDs

• MDL Number: MFCD01862095
• PubChem SID: 162088822
• PubChem CID: 2777807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9901845
• LogD (pH = 7.4): 3.0085096
• Log P: 3.008749
• Molar Refractivity: 45.953 cm^3
• Polarizability: 17.919847 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.059

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%