1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonitrile

• ChemBase ID: 43800
• Molecular Formular: C12H11ClF3N3
• Molecular Mass: 289.6840496
• Monoisotopic Mass: 289.05935971
• SMILES: c1(cnc(c(c1)Cl)N1CCC(CC1)C#N)C(F)(F)F
• Canonical SMILES: N#CC1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H11ClF3N3/c13-10-5-9(12(14,15)16)7-18-11(10)19-3-1-8(6-17)2-4-19/h5,7-8H,1-4H2
• InChIKey: UMIQZCJINMFWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonitrile
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinecarbonitrile

Database IDs

• MDL Number: MFCD12498704
• PubChem SID: 162048563
• PubChem CID: 45588294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0664012
• LogD (pH = 7.4): 3.0709689
• Log P: 3.0710275
• Molar Refractivity: 66.7829 cm^3
• Polarizability: 23.90972 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 109 °C; 108-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%