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

• ChemBase ID: 62315
• Molecular Formular: C11H15ClF3N3
• Molecular Mass: 281.7051096
• Monoisotopic Mass: 281.09065984
• SMILES: n1c(nc(cc1C(F)(F)F)C)C1CCNCC1.Cl
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)C1CCNCC1.Cl
• InChI: InChI=1S/C11H14F3N3.ClH/c1-7-6-9(11(12,13)14)17-10(16-7)8-2-4-15-5-3-8;/h6,8,15H,2-5H2,1H3;1H
• InChIKey: LIHMOAQVESBRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605907
• PubChem SID: 162028054
• PubChem CID: 71298656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2905685
• LogD (pH = 7.4): -0.3815305
• Log P: 2.037117
• Molar Refractivity: 57.9715 cm^3
• Polarizability: 21.384521 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