1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-amine

• ChemBase ID: 274056
• Molecular Formular: C10H8F3N3
• Molecular Mass: 227.1858296
• Monoisotopic Mass: 227.06703193
• SMILES: n1(ncc(c1)N)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1cnn(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c11-10(12,13)7-2-1-3-9(4-7)16-6-8(14)5-15-16/h1-6H,14H2
• InChIKey: QYEHERJXNTXVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]pyrazol-4-amine
• Synonyms: 1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD12192655
• PubChem SID: 164329966
• PubChem CID: 43531705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1079698
• LogD (pH = 7.4): 2.1079867
• Log P: 2.107987
• Molar Refractivity: 55.0938 cm^3
• Polarizability: 19.638546 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.446

Product Information

• Purity: 95%