6-(bromomethyl)-4-butoxy-2-(trifluoromethyl)quinoline

• ChemBase ID: 95931
• Molecular Formular: C15H15BrF3NO
• Molecular Mass: 362.1849096
• Monoisotopic Mass: 361.02891077
• SMILES: n1c(cc(c2cc(ccc12)CBr)OCCCC)C(F)(F)F
• Canonical SMILES: CCCCOc1cc(nc2c1cc(CBr)cc2)C(F)(F)F
• InChI: InChI=1S/C15H15BrF3NO/c1-2-3-6-21-13-8-14(15(17,18)19)20-12-5-4-10(9-16)7-11(12)13/h4-5,7-8H,2-3,6,9H2,1H3
• InChIKey: CPJPAUTYYDWZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-4-butoxy-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 6-(bromomethyl)-4-butoxy-2-(trifluoromethyl)quinoline
• Synonyms: 6-(Bromomethyl)-4-butoxy-2-(trifluoromethyl)quinoline

Database IDs

• CAS Number: 680211-85-2
• MDL Number: MFCD00277480
• PubChem SID: 162082580
• PubChem CID: 2780663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3333282
• LogD (pH = 7.4): 5.3335614
• Log P: 5.3335643
• Molar Refractivity: 78.7682 cm^3
• Polarizability: 30.612625 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH