2-fluoro-N-(piperidin-4-yl)benzamide hydrochloride

• ChemBase ID: 264368
• Molecular Formular: C12H16ClFN2O
• Molecular Mass: 258.7196432
• Monoisotopic Mass: 258.09351904
• SMILES: C(=O)(c1c(F)cccc1)NC1CCNCC1.Cl
• Canonical SMILES: O=C(c1ccccc1F)NC1CCNCC1.Cl
• InChI: InChI=1S/C12H15FN2O.ClH/c13-11-4-2-1-3-10(11)12(16)15-9-5-7-14-8-6-9;/h1-4,9,14H,5-8H2,(H,15,16);1H
• InChIKey: XFRPMVPXGMEJJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(piperidin-4-yl)benzamide hydrochloride
• IUPAC Traditional name: 2-fluoro-N-(piperidin-4-yl)benzamide hydrochloride
• Synonyms: 2-fluoro-N-(piperidin-4-yl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD13368209
• PubChem SID: 164320278
• PubChem CID: 47002191

CALCULATED PROPERTIES

• Acid pKa: 13.376854
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3861797
• LogD (pH = 7.4): -1.70185
• Log P: 0.8340223
• Molar Refractivity: 60.4059 cm^3
• Polarizability: 22.839354 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.408

Product Information

• Purity: 95%