4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}butanenitrile

• ChemBase ID: 96603
• Molecular Formular: C14H17F3N4
• Molecular Mass: 298.3067896
• Monoisotopic Mass: 298.14053122
• SMILES: N1(c2ncccc2C(F)(F)F)CCN(CC1)CCCC#N
• Canonical SMILES: N#CCCCN1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C14H17F3N4/c15-14(16,17)12-4-3-6-19-13(12)21-10-8-20(9-11-21)7-2-1-5-18/h3-4,6H,1-2,7-11H2
• InChIKey: KVOVKQHKSDOKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}butanenitrile
• IUPAC Traditional name: 4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}butanenitrile
• Synonyms: 4-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}butanenitrile

Database IDs

• MDL Number: MFCD01567215
• PubChem SID: 162083252
• PubChem CID: 2781783

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8079687
• LogD (pH = 7.4): 2.1247957
• Log P: 2.244649
• Molar Refractivity: 75.1853 cm^3
• Polarizability: 27.051151 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true