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

• ChemBase ID: 262860
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: c1(n(ncc1)c1ccc(N)cc1)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)n1nccc1C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)9-5-6-15-16(9)8-3-1-7(14)2-4-8/h1-6H,14H2
• InChIKey: WHXPARGWUUDDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218016
• PubChem SID: 164318770
• PubChem CID: 21105019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9970752
• LogD (pH = 7.4): 2.0275846
• Log P: 2.027988
• Molar Refractivity: 54.9713 cm^3
• Polarizability: 19.638502 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%