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

• ChemBase ID: 100213
• Molecular Formular: C12H12ClF3N4
• Molecular Mass: 304.6986896
• Monoisotopic Mass: 304.07025874
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)N1CCN(CC#N)CC1
• Canonical SMILES: N#CCN1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H12ClF3N4/c13-10-7-9(12(14,15)16)8-18-11(10)20-5-3-19(2-1-17)4-6-20/h7-8H,2-6H2
• InChIKey: HBJBNURFHMVMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00141716
• PubChem SID: 162086353
• PubChem CID: 2773899

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3209045
• LogD (pH = 7.4): 2.322993
• Log P: 2.3230197
• Molar Refractivity: 70.5357 cm^3
• Polarizability: 25.429739 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• Storage Warning: Irritant