4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine

• ChemBase ID: 246868
• Molecular Formular: C4H2ClF3N4
• Molecular Mass: 198.5336896
• Monoisotopic Mass: 197.99200842
• SMILES: c1(nc(nc(n1)Cl)N)C(F)(F)F
• Canonical SMILES: Nc1nc(Cl)nc(n1)C(F)(F)F
• InChI: InChI=1S/C4H2ClF3N4/c5-2-10-1(4(6,7)8)11-3(9)12-2/h(H2,9,10,11,12)
• InChIKey: ITXUBIMPBJDSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine
• Synonyms: 4-chloro-6-(trifluoromethyl)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD20721389
• PubChem SID: 164302778
• PubChem CID: 22244964

CALCULATED PROPERTIES

• Acid pKa: 14.854907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0780957
• LogD (pH = 7.4): 2.0780954
• Log P: 2.0780957
• Molar Refractivity: 38.3012 cm^3
• Polarizability: 12.588918 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.473

Product Information

• Purity: 95%