1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 100854
• Molecular Formular: C11H12F3N3O2
• Molecular Mass: 275.2270896
• Monoisotopic Mass: 275.0881613
• SMILES: n1c(nc(cc1)C(F)(F)F)N1CCC(CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)8-1-4-15-10(16-8)17-5-2-7(3-6-17)9(18)19/h1,4,7H,2-3,5-6H2,(H,18,19)
• InChIKey: QYAIISDWPUEPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid 97%; 1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 465514-39-0
• MDL Number: MFCD02091615
• PubChem SID: 162086966
• PubChem CID: 2777798

CALCULATED PROPERTIES

• Acid pKa: 3.8126378
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42847335
• LogD (pH = 7.4): -1.1082958
• Log P: 1.9506108
• Molar Refractivity: 61.0805 cm^3
• Polarizability: 21.93257 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%