2-chloro-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 113676
• Molecular Formular: C13H14ClF3N2O
• Molecular Mass: 306.7112696
• Monoisotopic Mass: 306.07467542
• SMILES: C(c1cc(N2CCN(C(=O)CCl)CC2)ccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14ClF3N2O/c14-9-12(20)19-6-4-18(5-7-19)11-3-1-2-10(8-11)13(15,16)17/h1-3,8H,4-7,9H2
• InChIKey: ZBHZRRFNIURTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
• Synonyms: 1-(chloroacetyl)-4-[3-(trifluoromethyl)phenyl]piperazine

Database IDs

• MDL Number: MFCD00227432
• PubChem SID: 162098445
• PubChem CID: 4348599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.570005
• LogD (pH = 7.4): 2.5704896
• Log P: 2.5704958
• Molar Refractivity: 71.5348 cm^3
• Polarizability: 26.065586 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.31876

Product Information

• Purity: 95+%