1-[4-(trifluoromethyl)benzoyl]piperazine hydrochloride

• ChemBase ID: 255285
• Molecular Formular: C12H14ClF3N2O
• Molecular Mass: 294.7005696
• Monoisotopic Mass: 294.07467542
• SMILES: C(=O)(N1CCNCC1)c1ccc(C(F)(F)F)cc1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCNCC1.Cl
• InChI: InChI=1S/C12H13F3N2O.ClH/c13-12(14,15)10-3-1-9(2-4-10)11(18)17-7-5-16-6-8-17;/h1-4,16H,5-8H2;1H
• InChIKey: ZKCHTVPTLLSBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)benzoyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[4-(trifluoromethyl)benzoyl]piperazine hydrochloride
• Synonyms: 1-[4-(trifluoromethyl)benzoyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD09971519
• PubChem SID: 164311195
• PubChem CID: 42887711

CALCULATED PROPERTIES

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.66085297
• LogD (pH = 7.4): 1.0530373
• Log P: 1.6131583
• Molar Refractivity: 61.6589 cm^3
• Polarizability: 22.47497 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%