2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60878
• Molecular Formular: C10H8F3N5
• Molecular Mass: 255.1992296
• Monoisotopic Mass: 255.07317994
• SMILES: n1c(ncnc1N)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1ncnc(n1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N5/c11-10(12,13)6-2-1-3-7(4-6)17-9-16-5-15-8(14)18-9/h1-5H,(H3,14,15,16,17,18)
• InChIKey: LVURQKNAXNXJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• Synonyms: N-[3-(Trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine; N-(3-Trifluoromethyl-phenyl)-[1,3,5]triazine-2,4-diamine

Database IDs

• CAS Number: 3832-69-7
• MDL Number: MFCD00179648
• PubChem SID: 162026619
• PubChem CID: 704906

CALCULATED PROPERTIES

• Acid pKa: 12.424392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6582036
• LogD (pH = 7.4): 2.7015657
• Log P: 2.7021523
• Molar Refractivity: 61.5739 cm^3
• Polarizability: 20.78706 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.658

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%