N-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide

• ChemBase ID: 285741
• Molecular Formular: C15H11ClFNO3
• Molecular Mass: 307.7041432
• Monoisotopic Mass: 307.04114912
• SMILES: C(=O)(Nc1cc2c(cc1Cl)OCCO2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C15H11ClFNO3/c16-11-7-13-14(21-6-5-20-13)8-12(11)18-15(19)9-1-3-10(17)4-2-9/h1-4,7-8H,5-6H2,(H,18,19)
• InChIKey: YGYWMJBHAIKDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
• IUPAC Traditional name: N-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
• Synonyms: N-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide

Database IDs

• MDL Number: MFCD09365671
• PubChem SID: 180671272
• PubChem CID: 17460262

CALCULATED PROPERTIES

• Acid pKa: 10.306026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3250034
• LogD (pH = 7.4): 3.3244977
• Log P: 3.3250098
• Molar Refractivity: 77.5701 cm^3
• Polarizability: 28.87981 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.836

Product Information

• Purity: 95%