1-[2-(trifluoromethyl)benzoyl]piperazine

• ChemBase ID: 256284
• Molecular Formular: C12H13F3N2O
• Molecular Mass: 258.2396296
• Monoisotopic Mass: 258.09799771
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)N1CCNCC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C12H13F3N2O/c13-12(14,15)10-4-2-1-3-9(10)11(18)17-7-5-16-6-8-17/h1-4,16H,5-8H2
• InChIKey: VDWDAGOWIJYIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)benzoyl]piperazine
• IUPAC Traditional name: 1-[2-(trifluoromethyl)benzoyl]piperazine
• Synonyms: 1-[2-(trifluoromethyl)benzoyl]piperazine

Database IDs

• CAS Number: 179534-78-2
• MDL Number: MFCD08442668
• PubChem SID: 164312194
• PubChem CID: 16733784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.66085285
• LogD (pH = 7.4): 1.0530373
• Log P: 1.6131583
• Molar Refractivity: 61.6589 cm^3
• Polarizability: 22.476198 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%