N-[2-(aminomethyl)-3-fluorophenyl]methanesulfonamide hydrochloride

• ChemBase ID: 236245
• Molecular Formular: C8H12ClFN2O2S
• Molecular Mass: 254.7094832
• Monoisotopic Mass: 254.02920453
• SMILES: S(=O)(=O)(Nc1c(c(F)ccc1)CN)C.Cl
• Canonical SMILES: NCc1c(cccc1F)NS(=O)(=O)C.Cl
• InChI: InChI=1S/C8H11FN2O2S.ClH/c1-14(12,13)11-8-4-2-3-7(9)6(8)5-10;/h2-4,11H,5,10H2,1H3;1H
• InChIKey: IOVCXVWMRZJHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(aminomethyl)-3-fluorophenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[2-(aminomethyl)-3-fluorophenyl]methanesulfonamide hydrochloride
• Synonyms: N-[2-(aminomethyl)-3-fluorophenyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22196545
• PubChem SID: 164292155
• PubChem CID: 71755672

CALCULATED PROPERTIES

• Acid pKa: 8.714101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0467029
• LogD (pH = 7.4): -1.444401
• Log P: -1.0128311
• Molar Refractivity: 51.431 cm^3
• Polarizability: 20.583532 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.318

Product Information

• Purity: 95%