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

• ChemBase ID: 93864
• Molecular Formular: C10H7ClF3N5
• Molecular Mass: 289.6442896
• Monoisotopic Mass: 289.03420759
• SMILES: n1cnc(nc1N)Nc1cc(ccc1Cl)C(F)(F)F
• Canonical SMILES: Nc1ncnc(n1)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H7ClF3N5/c11-6-2-1-5(10(12,13)14)3-7(6)18-9-17-4-16-8(15)19-9/h1-4H,(H3,15,16,17,18,19)
• InChIKey: CYARBCSNNHTWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• Synonyms: 2-Amino-4-[2-chloro-5-(trifluoromethyl)phenylamino]-1,3,5-triazine 98%

Database IDs

• CAS Number: 175204-34-9
• MDL Number: MFCD00052349
• PubChem SID: 162080521
• PubChem CID: 2735891

CALCULATED PROPERTIES

• Acid pKa: 10.843553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2668688
• LogD (pH = 7.4): 3.305526
• Log P: 3.306197
• Molar Refractivity: 66.3787 cm^3
• Polarizability: 22.784136 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C

Safety Information

• Storage Warning: Irritant