1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride

• ChemBase ID: 55419
• Molecular Formular: C13H14ClF2N3
• Molecular Mass: 285.7201664
• Monoisotopic Mass: 285.08443158
• SMILES: C1CCc2c(C1N)cnn2c1cc(cc(c1)F)F.Cl
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2N.Cl
• InChI: InChI=1S/C13H13F2N3.ClH/c14-8-4-9(15)6-10(5-8)18-13-3-1-2-12(16)11(13)7-17-18;/h4-7,12H,1-3,16H2;1H
• InChIKey: GWHBVNNENFAEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride
• IUPAC Traditional name: 1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine hydrochloride
• Synonyms: 1-(3,5-Difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD15146555
• PubChem SID: 162060182
• PubChem CID: 50998497

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74609715
• LogD (pH = 7.4): 0.31872997
• Log P: 2.2231233
• Molar Refractivity: 65.5392 cm^3
• Polarizability: 24.825735 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false