3-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 254959
• Molecular Formular: C13H16ClFN2O
• Molecular Mass: 270.7303432
• Monoisotopic Mass: 270.09351904
• SMILES: N1(C(=O)CCCl)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: ClCCC(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C13H16ClFN2O/c14-6-5-13(18)17-9-7-16(8-10-17)12-3-1-11(15)2-4-12/h1-4H,5-10H2
• InChIKey: QTWXBWQEFJCDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-chloro-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-(3-chloropropanoyl)-4-(4-fluorophenyl)piperazine

Database IDs

• MDL Number: MFCD00784254
• PubChem SID: 164310869
• PubChem CID: 5008433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0714211
• LogD (pH = 7.4): 2.0723503
• Log P: 2.0723622
• Molar Refractivity: 70.4769 cm^3
• Polarizability: 26.3803 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.033

Product Information

• Purity: 95%