6-(2,4-difluorophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 100831
• Molecular Formular: C9H7F2N5
• Molecular Mass: 223.1821864
• Monoisotopic Mass: 223.06695169
• SMILES: n1c(nc(nc1N)N)c1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(N)nc(n1)N
• InChI: InChI=1S/C9H7F2N5/c10-4-1-2-5(6(11)3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
• InChIKey: JGWFOWYMHJIXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,4-difluorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-(2,4-difluorophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 2,4-Diamino-6-(2,4-difluorophenyl)-1,3,5-triazine

Database IDs

• MDL Number: MFCD07368771
• PubChem SID: 162086653
• PubChem CID: 2782751

CALCULATED PROPERTIES

• Acid pKa: 15.546736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9789214
• LogD (pH = 7.4): 2.1363094
• Log P: 2.1387417
• Molar Refractivity: 67.6583 cm^3
• Polarizability: 19.67632 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant