4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}benzonitrile

• ChemBase ID: 100214
• Molecular Formular: C17H14ClF3N4
• Molecular Mass: 366.7680696
• Monoisotopic Mass: 366.08590881
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N1CCN(c2ccc(cc2)C#N)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C17H14ClF3N4/c18-15-9-13(17(19,20)21)11-23-16(15)25-7-5-24(6-8-25)14-3-1-12(10-22)2-4-14/h1-4,9,11H,5-8H2
• InChIKey: PYICUCWRPVPFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 4-{4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}benzonitrile
• Synonyms: 4-{4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}benzonitrile 97%

Database IDs

• MDL Number: MFCD00141702
• PubChem SID: 162086360
• PubChem CID: 2773901

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5299225
• LogD (pH = 7.4): 4.5342484
• Log P: 4.534304
• Molar Refractivity: 91.6919 cm^3
• Polarizability: 32.794716 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C

Safety Information

• Storage Warning: Irritant