1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol

• ChemBase ID: 95121
• Molecular Formular: C10H12F3N3O
• Molecular Mass: 247.2169896
• Monoisotopic Mass: 247.09324668
• SMILES: n1c(nccc1C(F)(F)F)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C10H12F3N3O/c11-10(12,13)8-1-4-14-9(15-8)16-5-2-7(17)3-6-16/h1,4,7,17H,2-3,5-6H2
• InChIKey: QQWTYVSELDRYPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol
• Synonyms: 1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-ol 97%; 1-(4-(Trifluoromethyl)pyrimidin-2-yl)piperidin-4-ol

Database IDs

• CAS Number: 401930-07-2
• MDL Number: MFCD01311906
• PubChem SID: 162081771
• PubChem CID: 2795837

CALCULATED PROPERTIES

• Acid pKa: 15.177564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4178205
• LogD (pH = 7.4): 1.4183174
• Log P: 1.4183238
• Molar Refractivity: 56.4229 cm^3
• Polarizability: 20.097029 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 98%