N-(5-amino-2-fluorophenyl)-2-(pentyloxy)benzamide

• ChemBase ID: 23294
• Molecular Formular: C18H21FN2O2
• Molecular Mass: 316.3699432
• Monoisotopic Mass: 316.15870614
• SMILES: C(=O)(c1c(OCCCCC)cccc1)Nc1cc(N)ccc1F
• Canonical SMILES: CCCCCOc1ccccc1C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C18H21FN2O2/c1-2-3-6-11-23-17-8-5-4-7-14(17)18(22)21-16-12-13(20)9-10-15(16)19/h4-5,7-10,12H,2-3,6,11,20H2,1H3,(H,21,22)
• InChIKey: BWZBSSDGGQGTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997411
• PubChem SID: 160986601
• PubChem CID: 28306744

CALCULATED PROPERTIES

• Acid pKa: 10.326833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9858608
• LogD (pH = 7.4): 3.989161
• Log P: 3.989703
• Molar Refractivity: 91.4461 cm^3
• Polarizability: 33.61934 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false