{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 144072
• Molecular Formular: C11H13ClFN3
• Molecular Mass: 241.6924232
• Monoisotopic Mass: 241.07820333
• SMILES: CNCc1cnn(c1)c1ccc(cc1)F.Cl
• Canonical SMILES: CNCc1cnn(c1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H12FN3.ClH/c1-13-6-9-7-14-15(8-9)11-4-2-10(12)3-5-11;/h2-5,7-8,13H,6H2,1H3;1H
• InChIKey: SHVFAGKIZYSRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amine hydrochloride
• Synonyms: 1-[1-(4-Fluorophenyl)-1H-pyrazol-4-yl]-N-methylmethanamine hydrochloride

Database IDs

• MDL Number: MFCD18071216
• PubChem SID: 162238289
• PubChem CID: 53398853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3043854
• LogD (pH = 7.4): 0.12254541
• Log P: 1.7601151
• Molar Refractivity: 57.8841 cm^3
• Polarizability: 22.256964 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H13ClFN3

DETAILS

Sigma Aldrich - CBR00764

Other Notes
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Legal Information
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