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

C12F21N3 — CID 11028301

IUPAC2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
SMILESFC(F)(F)C(F)(c1nc(C(F)(C(F)(F)F)C(F)(F)F)nc(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)1-34-2(5(14,9(22,23)24)10(25,26)27)36-3(35-1)6(15,11(28,29)30)12(31,32)33
InChIKeyBNDKPTBGFYPKND-UHFFFAOYSA-N
MW585.11 g/mol
LogP6.74
Rot. Bonds3

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

2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine (PubChem CID 11028301) has the molecular formula C12F21N3 and a molecular weight of 585.11 g/mol. Its IUPAC name is 2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
PubChem CID11028301
Molecular FormulaC12F21N3
Molecular Weight585.11 g/mol
Exact Mass584.98
IUPAC Name2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
SMILESFC(F)(F)C(F)(c1nc(C(F)(C(F)(F)F)C(F)(F)F)nc(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)1-34-2(5(14,9(22,23)24)10(25,26)27)36-3(35-1)6(15,11(28,29)30)12(31,32)33
InChIKeyBNDKPTBGFYPKND-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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Related Compounds

2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine
CID 70185
2,4,6-Tris(trifluoromethyl)-1,3,5-triazine
CID 9715
2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine
CID 70072
2,4,6-Tris(pentadecafluoroheptyl)-1,3,5-triazine
CID 550641
2,4,6-Tris(nonadecafluorononyl)-1,3,5-triazine
CID 636356
2,4,6-Tris(undecafluoropentyl)-1,3,5-triazine
CID 13783171
2-Fluoro-4,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
CID 15522404
2,4-Difluoro-6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
CID 15522403
1,3,5-Triazine, 2-chloro-4,6-bis(nonafluoro-tert-butyl)-
CID 635941
1,3,5-Triazine, 2-amino-4,6-bis(nonafluoro-tert-butyl)-
CID 549779
2,4,6-Tris(nonafluoro-t-butyl)-1,3,5-triazine
CID 549799
2,4-Difluoro-6-(trifluoromethyl)-S-triazine
CID 9713

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine (CID 11028301) is 2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine is FC(F)(F)C(F)(c1nc(C(F)(C(F)(F)F)C(F)(F)F)nc(C(F)(C(F)(F)F)C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine?
The InChIKey is BNDKPTBGFYPKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F21N3/c13-4(7(16,17)18,8(19,20)21)1-34-2(5(14,9(22,23)24)10(25,26)27)36-3(35-1)6(15,11(28,29)30)12(31,32)33.
What are the key properties of 2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine?
2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-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 2,4,6-tris(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine is sourced from PubChem (CID 11028301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).