4-bromo-N-cyclopropyl-2-fluorobenzamide

• ChemBase ID: 278962
• Molecular Formular: C10H9BrFNO
• Molecular Mass: 258.0869632
• Monoisotopic Mass: 256.98515413
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)C(=O)NC1CC1
• InChI: InChI=1S/C10H9BrFNO/c11-6-1-4-8(9(12)5-6)10(14)13-7-2-3-7/h1,4-5,7H,2-3H2,(H,13,14)
• InChIKey: CGOQTUADHAVJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclopropyl-2-fluorobenzamide
• IUPAC Traditional name: 4-bromo-N-cyclopropyl-2-fluorobenzamide
• Synonyms: 4-bromo-N-cyclopropyl-2-fluorobenzamide

Database IDs

• MDL Number: MFCD09943270
• PubChem SID: 164334872
• PubChem CID: 9080038

CALCULATED PROPERTIES

• Molar Refractivity: 55.0835 cm^3
• Polarizability: 20.61263 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.18968
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4245813
• LogD (pH = 7.4): 2.4245806
• Log P: 2.4245813

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%