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

• ChemBase ID: 98625
• Molecular Formular: C14H14F3N3
• Molecular Mass: 281.2762696
• Monoisotopic Mass: 281.11398212
• SMILES: N1(c2cc(nc3c2cccc3)C(F)(F)F)CCNCC1
• Canonical SMILES: FC(c1cc(N2CCNCC2)c2c(n1)cccc2)(F)F
• InChI: InChI=1S/C14H14F3N3/c15-14(16,17)13-9-12(20-7-5-18-6-8-20)10-3-1-2-4-11(10)19-13/h1-4,9,18H,5-8H2
• InChIKey: VCJGCFMRAFRJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• Synonyms: 1-[2-(Trifluoromethyl)quinol-4-yl]piperazine 97%

Database IDs

• CAS Number: 175203-79-9
• MDL Number: MFCD00219765
• PubChem SID: 162085021
• PubChem CID: 2777813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04919452
• LogD (pH = 7.4): 1.5272331
• Log P: 2.9667149
• Molar Refractivity: 70.765 cm^3
• Polarizability: 27.198563 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Irritant