1-[3-(trifluoromethyl)benzoyl]piperazine

• ChemBase ID: 50265
• Molecular Formular: C12H13F3N2O
• Molecular Mass: 258.2396296
• Monoisotopic Mass: 258.09799771
• SMILES: C(=O)(N1CCNCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C12H13F3N2O/c13-12(14,15)10-3-1-2-9(8-10)11(18)17-6-4-16-5-7-17/h1-3,8,16H,4-7H2
• InChIKey: DLUXDOKFRWDPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)benzoyl]piperazine
• IUPAC Traditional name: 1-[3-(trifluoromethyl)benzoyl]piperazine
• Synonyms: 1-Piperazinyl[3-(trifluoromethyl)phenyl]methanone; 1-{[3-(trifluoromethyl)phenyl]carbonyl}piperazine

Database IDs

• CAS Number: 179334-14-6
• MDL Number: MFCD08442510
• PubChem SID: 162055028
• PubChem CID: 16769329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.660853
• LogD (pH = 7.4): 1.0530373
• Log P: 1.6131583
• Molar Refractivity: 61.6589 cm^3
• Polarizability: 22.475111 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%