2-chloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 95239
• Molecular Formular: C11H12ClF3N4O
• Molecular Mass: 308.6873896
• Monoisotopic Mass: 308.06517336
• SMILES: n1c(nccc1C(F)(F)F)N1CCN(CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H12ClF3N4O/c12-7-9(20)18-3-5-19(6-4-18)10-16-2-1-8(17-10)11(13,14)15/h1-2H,3-7H2
• InChIKey: UMNFUFUVDKJPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 2-chloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazino}ethan-1-one

Database IDs

• MDL Number: MFCD01569582
• PubChem SID: 162081889
• PubChem CID: 2779441

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7111459
• LogD (pH = 7.4): 1.7116159
• Log P: 1.7116219
• Molar Refractivity: 67.7731 cm^3
• Polarizability: 24.495188 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3