6-fluoro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

• ChemBase ID: 100393
• Molecular Formular: C14H13F4N3
• Molecular Mass: 299.2667328
• Monoisotopic Mass: 299.10456031
• SMILES: N1(c2c3c(nc(c2)C(F)(F)F)ccc(c3)F)CCNCC1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C14H13F4N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2
• InChIKey: BKCFCNMZVVAKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 6-fluoro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• Synonyms: 1-[6-Fluoro-2-(trifluoromethyl)quinolin-4-yl]piperazine 97%

Database IDs

• MDL Number: MFCD03094523
• PubChem SID: 162086531
• PubChem CID: 2774819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12284148
• LogD (pH = 7.4): 1.672334
• Log P: 3.1094167
• Molar Refractivity: 70.9814 cm^3
• Polarizability: 26.971645 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant