N-tert-butyl-4-fluorobenzamide

• ChemBase ID: 299767
• Molecular Formular: C11H14FNO
• Molecular Mass: 195.2333632
• Monoisotopic Mass: 195.10594229
• SMILES: CC(C)(C)NC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)NC(C)(C)C
• InChI: InChI=1S/C11H14FNO/c1-11(2,3)13-10(14)8-4-6-9(12)7-5-8/h4-7H,1-3H3,(H,13,14)
• InChIKey: ZMYTVKMZSNODPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-fluorobenzamide
• IUPAC Traditional name: N-tert-butyl-4-fluorobenzamide
• Synonyms: N-tert-Butyl-4-fluorobenzamide

Database IDs

• CAS Number: 49834-29-9
• MDL Number: MFCD00463095
• PubChem SID: 180685298
• PubChem CID: 4295826

CALCULATED PROPERTIES

• Acid pKa: 14.977952
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2442236
• LogD (pH = 7.4): 2.2442238
• Log P: 2.2442238
• Molar Refractivity: 54.0551 cm^3
• Polarizability: 20.19196 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• 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%