4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]aniline

• ChemBase ID: 66842
• Molecular Formular: C11H7F6N3
• Molecular Mass: 295.1837992
• Monoisotopic Mass: 295.05441656
• SMILES: Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)n1nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H7F6N3/c12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-5H,18H2
• InChIKey: XOXBUERZFCPKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]aniline
• IUPAC Traditional name: 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline
• Synonyms: 4-(3,5-Bis(trifluoromethyl)-1H-pyrazol-1-yl)phenylamine

Database IDs

• CAS Number: 123066-64-8
• MDL Number: MFCD00220969
• PubChem SID: 162032578
• PubChem CID: 2740668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.273202
• LogD (pH = 7.4): 3.291449
• Log P: 3.2916868
• Molar Refractivity: 60.573 cm^3
• Polarizability: 21.173367 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%