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

• ChemBase ID: 6780
• Molecular Formular: C11H7F6N5
• Molecular Mass: 323.1971992
• Monoisotopic Mass: 323.06056457
• SMILES: c1(ncnc(n1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N
• Canonical SMILES: Nc1ncnc(n1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H7F6N5/c12-10(13,14)5-1-6(11(15,16)17)3-7(2-5)21-9-20-4-19-8(18)22-9/h1-4H,(H3,18,19,20,21,22)
• InChIKey: XHHILSKOTPAJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-[3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-[3,5-bis(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
• Synonyms: 2-Amino-4-[3,5-bis(trifluoromethyl)phenyl]amino-1,3,5-triazine 97%; 2-Amino-4-[3,5-bis(trifluoromethyl)phenyl]-amino-1,3,5-triazine

Database IDs

• CAS Number: 66088-50-4
• MDL Number: MFCD00052346
• PubChem SID: 160970087
• PubChem CID: 2735879

CALCULATED PROPERTIES

• Acid pKa: 12.010091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5363407
• LogD (pH = 7.4): 3.579412
• Log P: 3.5800009
• Molar Refractivity: 67.5476 cm^3
• Polarizability: 22.390882 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-261°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false