1-[3-(difluoromethoxy)benzoyl]piperazine hydrochloride

• ChemBase ID: 254220
• Molecular Formular: C12H15ClF2N2O2
• Molecular Mass: 292.7095064
• Monoisotopic Mass: 292.07901185
• SMILES: C(=O)(N1CCNCC1)c1cc(OC(F)F)ccc1.Cl
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCNCC1)F.Cl
• InChI: InChI=1S/C12H14F2N2O2.ClH/c13-12(14)18-10-3-1-2-9(8-10)11(17)16-6-4-15-5-7-16;/h1-3,8,12,15H,4-7H2;1H
• InChIKey: NIDLLHCQTDYBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(difluoromethoxy)benzoyl]piperazine hydrochloride
• IUPAC Traditional name: 1-[3-(difluoromethoxy)benzoyl]piperazine hydrochloride
• Synonyms: 1-[3-(difluoromethoxy)benzoyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD09802295
• PubChem SID: 164310130
• PubChem CID: 17517628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76961446
• LogD (pH = 7.4): 0.94427574
• Log P: 1.5043969
• Molar Refractivity: 62.1573 cm^3
• Polarizability: 23.38719 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.424

Product Information

• Purity: 95%
• Salt Data: HCl