N-[4-(aminomethyl)-2-fluorophenyl]methanesulfonamide

• ChemBase ID: 796080
• Molecular Formular: C8H11FN2O2S
• Molecular Mass: 218.2485432
• Monoisotopic Mass: 218.05252682
• SMILES: CS(=O)(=O)Nc1c(cc(cc1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)F)NS(=O)(=O)C
• InChI: InChI=1S/C8H11FN2O2S/c1-14(12,13)11-8-3-2-6(5-10)4-7(8)9/h2-4,11H,5,10H2,1H3
• InChIKey: NJJHDEAXOFVGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)-2-fluorophenyl]methanesulfonamide
• IUPAC Traditional name: N-[4-(aminomethyl)-2-fluorophenyl]methanesulfonamide
• Synonyms: N-(4-(aminomethyl)-2-fluorophenyl)methanesulfonamide

Database IDs

• CAS Number: 565448-36-4

CALCULATED PROPERTIES

• Acid pKa: 7.1043015
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7570791
• LogD (pH = 7.4): -1.4216772
• Log P: -1.2989448
• Molar Refractivity: 51.431 cm^3
• Polarizability: 20.584326 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%