N-(5-amino-2-fluorophenyl)-2-(3-methylbutoxy)benzamide

• ChemBase ID: 23291
• Molecular Formular: C18H21FN2O2
• Molecular Mass: 316.3699432
• Monoisotopic Mass: 316.15870614
• SMILES: C(=O)(c1c(OCCC(C)C)cccc1)Nc1cc(N)ccc1F
• Canonical SMILES: CC(CCOc1ccccc1C(=O)Nc1cc(N)ccc1F)C
• InChI: InChI=1S/C18H21FN2O2/c1-12(2)9-10-23-17-6-4-3-5-14(17)18(22)21-16-11-13(20)7-8-15(16)19/h3-8,11-12H,9-10,20H2,1-2H3,(H,21,22)
• InChIKey: GXLKARDXJJWXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-2-(3-methylbutoxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-2-(3-methylbutoxy)benzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-2-(isopentyloxy)-benzamide

Database IDs

• MDL Number: MFCD09997408
• PubChem SID: 160986598
• PubChem CID: 28306741

CALCULATED PROPERTIES

• Acid pKa: 10.326819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8283112
• LogD (pH = 7.4): 3.8316114
• Log P: 3.8321536
• Molar Refractivity: 91.3937 cm^3
• Polarizability: 33.61934 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false