1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl chloride

• ChemBase ID: 99211
• Molecular Formular: C11H11ClF3N3O
• Molecular Mass: 293.6727496
• Monoisotopic Mass: 293.05427433
• SMILES: n1c(nc(cc1)C(F)(F)F)N1CCC(CC1)C(=O)Cl
• Canonical SMILES: ClC(=O)C1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H11ClF3N3O/c12-9(19)7-2-5-18(6-3-7)10-16-4-1-8(17-10)11(13,14)15/h1,4,7H,2-3,5-6H2
• InChIKey: LFSUSYMMCMOVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl chloride
• IUPAC Traditional name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl chloride
• Synonyms: 1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl chloride 97%

Database IDs

• MDL Number: MFCD02091616
• PubChem SID: 162085501
• PubChem CID: 2777793

CALCULATED PROPERTIES

• Acid pKa: 19.72205
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7061996
• LogD (pH = 7.4): 2.7066982
• Log P: 2.7067044
• Molar Refractivity: 64.939 cm^3
• Polarizability: 23.350895 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158°C/2mm

Safety Information

• Storage Warning: Irritant