2-bromo-4-(trifluoromethyl)quinoline

• ChemBase ID: 100543
• Molecular Formular: C10H5BrF3N
• Molecular Mass: 276.0526096
• Monoisotopic Mass: 274.95574583
• SMILES: n1c(cc(c2ccccc12)C(F)(F)F)Br
• Canonical SMILES: Brc1nc2ccccc2c(c1)C(F)(F)F
• InChI: InChI=1S/C10H5BrF3N/c11-9-5-7(10(12,13)14)6-3-1-2-4-8(6)15-9/h1-5H
• InChIKey: ZKANUNDNTIXZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)quinoline
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)quinoline
• Synonyms: 2-Bromo-4-(trifluoromethyl)quinoline 97%

Database IDs

• MDL Number: MFCD08458129
• PubChem SID: 162086977
• PubChem CID: 11129542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9830189
• LogD (pH = 7.4): 3.9830236
• Log P: 3.9830236
• Molar Refractivity: 54.418 cm^3
• Polarizability: 20.990519 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive