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

• ChemBase ID: 48382
• Molecular Formular: C11H13ClF3N3
• Molecular Mass: 279.6892296
• Monoisotopic Mass: 279.07500977
• SMILES: c1(ncc(C(F)(F)F)cc1Cl)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C11H13ClF3N3/c1-17-2-4-18(5-3-17)10-9(12)6-8(7-16-10)11(13,14)15/h6-7H,2-5H2,1H3
• InChIKey: XWIBFPUIDAUBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06243223
• PubChem SID: 162053145
• PubChem CID: 1500243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6815727
• LogD (pH = 7.4): 2.727004
• Log P: 2.7870874
• Molar Refractivity: 65.4718 cm^3
• Polarizability: 23.688044 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false