2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 58063
• Molecular Formular: C12H14ClFN2O
• Molecular Mass: 256.7037632
• Monoisotopic Mass: 256.07786898
• SMILES: N1(C(=O)CCl)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C12H14ClFN2O/c13-9-12(17)16-7-5-15(6-8-16)11-3-1-10(14)2-4-11/h1-4H,5-9H2
• InChIKey: KOSFWARHNRKNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(Chloroacetyl)-4-(4-fluorophenyl)piperazine

Database IDs

• CAS Number: 330601-48-4
• MDL Number: MFCD03376358
• PubChem SID: 162062826
• PubChem CID: 1848511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8344088
• LogD (pH = 7.4): 1.8353375
• Log P: 1.8353493
• Molar Refractivity: 65.7775 cm^3
• Polarizability: 24.556541 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.5

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%