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

• ChemBase ID: 23290
• Molecular Formular: C19H23FN2O2
• Molecular Mass: 330.3965232
• Monoisotopic Mass: 330.17435621
• SMILES: C(=O)(c1c(OCCCCCC)cccc1)Nc1cc(N)ccc1F
• Canonical SMILES: CCCCCCOc1ccccc1C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C19H23FN2O2/c1-2-3-4-7-12-24-18-9-6-5-8-15(18)19(23)22-17-13-14(21)10-11-16(17)20/h5-6,8-11,13H,2-4,7,12,21H2,1H3,(H,22,23)
• InChIKey: DUZBYDDIBYNNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997407
• PubChem SID: 160986597
• PubChem CID: 28306740

CALCULATED PROPERTIES

• Acid pKa: 10.326833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4304295
• LogD (pH = 7.4): 4.4337296
• Log P: 4.434272
• Molar Refractivity: 96.0471 cm^3
• Polarizability: 35.457985 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false