N-(4-fluorophenyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 277958
• Molecular Formular: C14H10FNO3
• Molecular Mass: 259.2325032
• Monoisotopic Mass: 259.06447141
• SMILES: C(=O)(c1cc2c(OCO2)cc1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H10FNO3/c15-10-2-4-11(5-3-10)16-14(17)9-1-6-12-13(7-9)19-8-18-12/h1-7H,8H2,(H,16,17)
• InChIKey: SKLOHUZEGQSTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(4-fluorophenyl)-2H-1,3-benzodioxole-5-carboxamide

Database IDs

• MDL Number: MFCD01269233
• PubChem SID: 164333868
• PubChem CID: 669572

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.8310406
• Log P: 2.8310661
• Molar Refractivity: 67.5748 cm^3
• Polarizability: 25.108768 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.61174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8310657

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.129

Product Information

• Purity: 95%