3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide hydrochloride

• ChemBase ID: 806481
• Molecular Formular: C10H14ClFN2O2S
• Molecular Mass: 280.7467632
• Monoisotopic Mass: 280.0448546
• SMILES: Cl.c1(cc2c(cc1)CC(NC2)CF)S(=O)(=O)N
• Canonical SMILES: FCC1NCc2c(C1)ccc(c2)S(=O)(=O)N.Cl
• InChI: InChI=1S/C10H13FN2O2S.ClH/c11-5-9-3-7-1-2-10(16(12,14)15)4-8(7)6-13-9;/h1-2,4,9,13H,3,5-6H2,(H2,12,14,15);1H
• InChIKey: QXSRKQZLPDFQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide hydrochloride
• IUPAC Traditional name: 3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide hydrochloride
• Synonyms: 3-(FLUOROMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE HYDROCHLORIDE

Database IDs

• CAS Number: 780820-69-1

CALCULATED PROPERTIES

• Acid pKa: 10.345193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2731141
• LogD (pH = 7.4): 0.21930645
• Log P: 0.43827075
• Molar Refractivity: 59.0439 cm^3
• Polarizability: 23.44589 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%