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

• ChemBase ID: 34566
• Molecular Formular: C12H15FN2O
• Molecular Mass: 222.2587032
• Monoisotopic Mass: 222.11684133
• SMILES: C1NCCC(C1)NC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)NC1CCNCC1
• InChI: InChI=1S/C12H15FN2O/c13-10-3-1-9(2-4-10)12(16)15-11-5-7-14-8-6-11/h1-4,11,14H,5-8H2,(H,15,16)
• InChIKey: IQRBPUVIUQDULO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(piperidin-4-yl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(piperidin-4-yl)benzamide
• Synonyms: 4-Fluoro-N-piperidin-4-ylbenzamide

Database IDs

• CAS Number: 75484-39-8
• MDL Number: MFCD06740661
• PubChem SID: 160997873
• PubChem CID: 4778226

CALCULATED PROPERTIES

• Acid pKa: 14.861991
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3861814
• LogD (pH = 7.4): -1.7018623
• Log P: 0.8340223
• Molar Refractivity: 60.4059 cm^3
• Polarizability: 22.83722 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.818

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%