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

• ChemBase ID: 99714
• Molecular Formular: C9H7F2N5
• Molecular Mass: 223.1821864
• Monoisotopic Mass: 223.06695169
• SMILES: N(c1c(cc(cc1)F)F)c1ncnc(n1)N
• Canonical SMILES: Fc1ccc(c(c1)F)Nc1ncnc(n1)N
• InChI: InChI=1S/C9H7F2N5/c10-5-1-2-7(6(11)3-5)15-9-14-4-13-8(12)16-9/h1-4H,(H3,12,13,14,15,16)
• InChIKey: PGZOEGOIYNTJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(2,4-difluorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-(2,4-difluorophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: 2-Amino-4-(2,4-difluorophenylamino)-1,3,5-triazine

Database IDs

• MDL Number: MFCD00104897
• PubChem SID: 162085971
• PubChem CID: 2782901

CALCULATED PROPERTIES

• Acid pKa: 10.461938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0733566
• LogD (pH = 7.4): 2.108863
• Log P: 2.1097078
• Molar Refractivity: 56.033 cm^3
• Polarizability: 19.053905 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant