2-methyl-4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidine hydrochloride

• ChemBase ID: 62326
• Molecular Formular: C11H15ClF3N3
• Molecular Mass: 281.7051096
• Monoisotopic Mass: 281.09065984
• SMILES: C(c1nc(nc(c1)C1CNCCC1)C)(F)(F)F.Cl
• Canonical SMILES: Cc1nc(cc(n1)C(F)(F)F)C1CCCNC1.Cl
• InChI: InChI=1S/C11H14F3N3.ClH/c1-7-16-9(8-3-2-4-15-6-8)5-10(17-7)11(12,13)14;/h5,8,15H,2-4,6H2,1H3;1H
• InChIKey: ROYILWZHVZENPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidine hydrochloride
• IUPAC Traditional name: 2-methyl-4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidine hydrochloride
• Synonyms: 2-Methyl-4-piperidin-3-yl-6-trifluoromethyl-pyrimidine hydrochloride

Database IDs

• MDL Number: MFCD21605917
• PubChem SID: 162028065
• PubChem CID: 71298666

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1139064
• LogD (pH = 7.4): -0.0022712424
• Log P: 2.1830568
• Molar Refractivity: 57.8175 cm^3
• Polarizability: 21.383986 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false