3-fluoro-N-(propan-2-yl)benzamide

• ChemBase ID: 795738
• Molecular Formular: C10H12FNO
• Molecular Mass: 181.2067832
• Monoisotopic Mass: 181.09029223
• SMILES: c1(cc(ccc1)F)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C10H12FNO/c1-7(2)12-10(13)8-4-3-5-9(11)6-8/h3-7H,1-2H3,(H,12,13)
• InChIKey: ZNFBPSJICUZBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-fluoro-N-isopropylbenzamide
• Synonyms: 3-Fluoro-N-isopropylbenzaMide

Database IDs

• CAS Number: 459218-95-2

CALCULATED PROPERTIES

• Acid pKa: 14.439592
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.963647
• LogD (pH = 7.4): 1.963647
• Log P: 1.9636471
• Molar Refractivity: 49.4169 cm^3
• Polarizability: 18.359413 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%