2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine

C13H5F18N3O — CID 550581

IUPAC2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine
SMILESCCOc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C13H5F18N3O/c1-2-35-5-33-3(6(8(14,15)16,9(17,18)19)10(20,21)22)32-4(34-5)7(11(23,24)25,12(26,27)28)13(29,30)31/h2H2,1H3
InChIKeyGOGBBIXZHZVJCS-UHFFFAOYSA-N
MW561.17 g/mol
LogP6.12
Rot. Bonds4

About 2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine

2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine (PubChem CID 550581) has the molecular formula C13H5F18N3O and a molecular weight of 561.17 g/mol. Its IUPAC name is 2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine
PubChem CID550581
Molecular FormulaC13H5F18N3O
Molecular Weight561.17 g/mol
Exact Mass561.01
IUPAC Name2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine
SMILESCCOc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C13H5F18N3O/c1-2-35-5-33-3(6(8(14,15)16,9(17,18)19)10(20,21)22)32-4(34-5)7(11(23,24)25,12(26,27)28)13(29,30)31/h2H2,1H3
InChIKeyGOGBBIXZHZVJCS-UHFFFAOYSA-N
XLogP6.12
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.17
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine?
The IUPAC name of 2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine (CID 550581) is 2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine.
What is the SMILES notation for 2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine?
The canonical SMILES for 2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine is CCOc1nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine?
The InChIKey is GOGBBIXZHZVJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F18N3O/c1-2-35-5-33-3(6(8(14,15)16,9(17,18)19)10(20,21)22)32-4(34-5)7(11(23,24)25,12(26,27)28)13(29,30)31/h2H2,1H3.
What are the key properties of 2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine?
2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine has a molecular weight of 561.17 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazine is sourced from PubChem (CID 550581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).