3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase ID: 22088
• Molecular Formular: C11H14F3N3
• Molecular Mass: 245.2441696
• Monoisotopic Mass: 245.11398212
• SMILES: c1c(cnc(c1)N1CCNC(C1)C)C(F)(F)F
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3/c1-8-7-17(5-4-15-8)10-3-2-9(6-16-10)11(12,13)14/h2-3,6,8,15H,4-5,7H2,1H3
• InChIKey: QJUQPDWOTZCCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• Synonyms: 3-Methyl-1-[5-(Trifluoromethyl)pyridin-2-yl]-piperazine

Database IDs

• MDL Number: MFCD08692465
• PubChem SID: 160985395
• PubChem CID: 44717672

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.789307
• LogD (pH = 7.4): 0.73592174
• Log P: 2.21657
• Molar Refractivity: 59.7911 cm^3
• Polarizability: 21.691387 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false