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

C12H3F18N3O — CID 543046

IUPAC2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine
SMILESCOc1nc(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/C12H3F18N3O/c1-34-4-32-2(5(7(13,14)15,8(16,17)18)9(19,20)21)31-3(33-4)6(10(22,23)24,11(25,26)27)12(28,29)30/h1H3
InChIKeyCSSVSYUBEQPGFX-UHFFFAOYSA-N
MW547.14 g/mol
LogP5.73
Rot. Bonds3

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

2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine (PubChem CID 543046) has the molecular formula C12H3F18N3O and a molecular weight of 547.14 g/mol. Its IUPAC name is 2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine
PubChem CID543046
Molecular FormulaC12H3F18N3O
Molecular Weight547.14 g/mol
Exact Mass547.00
IUPAC Name2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine
SMILESCOc1nc(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/C12H3F18N3O/c1-34-4-32-2(5(7(13,14)15,8(16,17)18)9(19,20)21)31-3(33-4)6(10(22,23)24,11(25,26)27)12(28,29)30/h1H3
InChIKeyCSSVSYUBEQPGFX-UHFFFAOYSA-N
XLogP5.73
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.14
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine?
The IUPAC name of 2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine (CID 543046) is 2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine?
The canonical SMILES for 2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine is COc1nc(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 2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine?
The InChIKey is CSSVSYUBEQPGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3F18N3O/c1-34-4-32-2(5(7(13,14)15,8(16,17)18)9(19,20)21)31-3(33-4)6(10(22,23)24,11(25,26)27)12(28,29)30/h1H3.
What are the key properties of 2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine?
2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine has a molecular weight of 547.14 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-6-methoxy-1,3,5-triazine is sourced from PubChem (CID 543046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).