4-[4-bromo-5-(trifluoromethyl)-1H-pyrazol-1-yl]aniline

• ChemBase ID: 260058
• Molecular Formular: C10H7BrF3N3
• Molecular Mass: 306.0818896
• Monoisotopic Mass: 304.9775439
• SMILES: c1(n(ncc1Br)c1ccc(N)cc1)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)n1ncc(c1C(F)(F)F)Br
• InChI: InChI=1S/C10H7BrF3N3/c11-8-5-16-17(9(8)10(12,13)14)7-3-1-6(15)2-4-7/h1-5H,15H2
• InChIKey: XMNQYPCZDQTZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-bromo-5-(trifluoromethyl)-1H-pyrazol-1-yl]aniline
• IUPAC Traditional name: 4-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]aniline
• Synonyms: 4-[4-bromo-5-(trifluoromethyl)-1H-pyrazol-1-yl]aniline

Database IDs

• MDL Number: MFCD12912760
• PubChem SID: 164315968
• PubChem CID: 45791486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7757504
• LogD (pH = 7.4): 2.79647
• Log P: 2.7967405
• Molar Refractivity: 62.5941 cm^3
• Polarizability: 22.721193 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.527

Product Information

• Purity: 95%