3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine

C12F21N3 — CID 12633763

IUPAC3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine
SMILESFC(F)(F)C(F)(c1nnc(C(F)(C(F)(F)F)C(F)(F)F)c(C(F)(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C12F21N3/c13-4(7(16,17)18,8(19,20)21)1-2(5(14,9(22,23)24)10(25,26)27)35-36-3(34-1)6(15,11(28,29)30)12(31,32)33
InChIKeyFSPJHYZEVIYQMY-UHFFFAOYSA-N
MW585.11 g/mol
LogP6.74
Rot. Bonds3

About 3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine

3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine (PubChem CID 12633763) has the molecular formula C12F21N3 and a molecular weight of 585.11 g/mol. Its IUPAC name is 3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine.

Molecular Properties

Compound Name3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine
PubChem CID12633763
Molecular FormulaC12F21N3
Molecular Weight585.11 g/mol
Exact Mass584.98
IUPAC Name3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine
SMILESFC(F)(F)C(F)(c1nnc(C(F)(C(F)(F)F)C(F)(F)F)c(C(F)(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C12F21N3/c13-4(7(16,17)18,8(19,20)21)1-2(5(14,9(22,23)24)10(25,26)27)35-36-3(34-1)6(15,11(28,29)30)12(31,32)33
InChIKeyFSPJHYZEVIYQMY-UHFFFAOYSA-N
XLogP6.74
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.11
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine?
The IUPAC name of 3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine (CID 12633763) is 3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine.
What is the SMILES notation for 3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine?
The canonical SMILES for 3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine is FC(F)(F)C(F)(c1nnc(C(F)(C(F)(F)F)C(F)(F)F)c(C(F)(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine?
The InChIKey is FSPJHYZEVIYQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F21N3/c13-4(7(16,17)18,8(19,20)21)1-2(5(14,9(22,23)24)10(25,26)27)35-36-3(34-1)6(15,11(28,29)30)12(31,32)33.
What are the key properties of 3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine?
3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine has a molecular weight of 585.11 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,4-triazine is sourced from PubChem (CID 12633763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).