4-(oxiran-2-yl)-2,8-bis(trifluoromethyl)quinoline

• ChemBase ID: 804670
• Molecular Formular: C13H7F6NO
• Molecular Mass: 307.1911992
• Monoisotopic Mass: 307.04318317
• SMILES: O1C(C1)c1c2c(c(ccc2)C(F)(F)F)nc(c1)C(F)(F)F
• Canonical SMILES: FC(c1cc(C2CO2)c2c(n1)c(ccc2)C(F)(F)F)(F)F
• InChI: InChI=1S/C13H7F6NO/c14-12(15,16)8-3-1-2-6-7(9-5-21-9)4-10(13(17,18)19)20-11(6)8/h1-4,9H,5H2
• InChIKey: ZRNRGGNAVKYDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxiran-2-yl)-2,8-bis(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-(oxiran-2-yl)-2,8-bis(trifluoromethyl)quinoline
• Synonyms: 2-[2,8-BIS(TRIFLUOROMETHYL)-4-QUINOLYL]OXIRANE

Database IDs

• CAS Number: 57120-54-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0364666
• LogD (pH = 7.4): 4.0364666
• Log P: 4.0364666
• Molar Refractivity: 60.823 cm^3
• Polarizability: 23.056623 Å^3
• Polar Surface Area: 25.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%