4-(1H-pyrazol-1-yl)-2-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 256238
• Molecular Formular: C10H9ClF3N3
• Molecular Mass: 263.6467696
• Monoisotopic Mass: 263.04370964
• SMILES: c1(C(F)(F)F)cc(n2nccc2)ccc1N.Cl
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)n1cccn1.Cl
• InChI: InChI=1S/C10H8F3N3.ClH/c11-10(12,13)8-6-7(2-3-9(8)14)16-5-1-4-15-16;/h1-6H,14H2;1H
• InChIKey: JYOPEQMJPBFHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-2-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-(pyrazol-1-yl)-2-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-(1H-pyrazol-1-yl)-2-(trifluoromethyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD11099410
• PubChem SID: 164312148
• PubChem CID: 42937285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.106776
• LogD (pH = 7.4): 2.1079717
• Log P: 2.107987
• Molar Refractivity: 55.0938 cm^3
• Polarizability: 19.63684 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%