{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}methanol

• ChemBase ID: 100461
• Molecular Formular: C11H14F3N3O
• Molecular Mass: 261.2435696
• Monoisotopic Mass: 261.10889674
• SMILES: n1c(nc(cc1)C(F)(F)F)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3O/c12-11(13,14)9-1-4-15-10(16-9)17-5-2-8(7-18)3-6-17/h1,4,8,18H,2-3,5-7H2
• InChIKey: MUGMOWSJXRECDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}methanol
• Synonyms: 1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-ylmethanol 97%

Database IDs

• MDL Number: MFCD08235257
• PubChem SID: 162086545
• PubChem CID: 26986145

CALCULATED PROPERTIES

• Acid pKa: 15.467147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8784194
• LogD (pH = 7.4): 1.8789182
• Log P: 1.8789245
• Molar Refractivity: 61.2409 cm^3
• Polarizability: 21.890621 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant