4-fluoro-N-(2-methylpropyl)benzamide

• ChemBase ID: 299678
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: CC(C)CNC(=O)c1ccc(cc1)F
• Canonical SMILES: CC(CNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C11H14FNO/c1-8(2)7-13-11(14)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3,(H,13,14)
• InChIKey: OTOMFRBOOFORRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-methylpropyl)benzamide
• Synonyms: 4-Fluoro-N-isobutylbenzamide

Database IDs

• CAS Number: 88358-25-2
• PubChem SID: 180685209
• PubChem CID: 669213

CALCULATED PROPERTIES

• Acid pKa: 14.76385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.434567
• LogD (pH = 7.4): 2.4345672
• Log P: 2.4345672
• Molar Refractivity: 53.9937 cm^3
• Polarizability: 20.19201 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%