2-N-cyclohexyl-6-[(trifluoromethyl)sulfanyl]-1,3,5-triazine-2,4-diamine

• ChemBase ID: 37121
• Molecular Formular: C10H14F3N5S
• Molecular Mass: 293.3118696
• Monoisotopic Mass: 293.09220113
• SMILES: c1(nc(nc(n1)N)NC1CCCCC1)SC(F)(F)F
• Canonical SMILES: Nc1nc(NC2CCCCC2)nc(n1)SC(F)(F)F
• InChI: InChI=1S/C10H14F3N5S/c11-10(12,13)19-9-17-7(14)16-8(18-9)15-6-4-2-1-3-5-6/h6H,1-5H2,(H3,14,15,16,17,18)
• InChIKey: WUUGYKXAOBNSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-cyclohexyl-6-[(trifluoromethyl)sulfanyl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-N-cyclohexyl-6-[(trifluoromethyl)sulfanyl]-1,3,5-triazine-2,4-diamine
• Synonyms: N-Cyclohexyl-6-[(trifluoromethyl)thio]-1,3,5-triazine-2,4-diamine

Database IDs

• MDL Number: MFCD12028097
• PubChem SID: 161000428
• PubChem CID: 25220464

CALCULATED PROPERTIES

• Acid pKa: 14.355565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.272292
• LogD (pH = 7.4): 4.3035254
• Log P: 4.303939
• Molar Refractivity: 71.2535 cm^3
• Polarizability: 24.65192 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false