2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine

C12F21N3 — CID 550577

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
SMILESFC(F)(F)c1nc(C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C12F21N3/c13-4(14,1-34-2(5(15,16)17)36-3(35-1)6(18,19)20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33
InChIKeyFKZVYZTYRVHJOA-UHFFFAOYSA-N
MW585.11 g/mol
LogP6.74
Rot. Bonds6

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine (PubChem CID 550577) has the molecular formula C12F21N3 and a molecular weight of 585.11 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
PubChem CID550577
Molecular FormulaC12F21N3
Molecular Weight585.11 g/mol
Exact Mass584.98
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine
SMILESFC(F)(F)c1nc(C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C12F21N3/c13-4(14,1-34-2(5(15,16)17)36-3(35-1)6(18,19)20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33
InChIKeyFKZVYZTYRVHJOA-UHFFFAOYSA-N
XLogP6.74
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine
CID 70185
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(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,3,5-triazine
CID 11028301
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
2,2-Diazido-4,6-bis(pentadecafluoroheptyl)-1,3,5,2lambda~5~-triazaphosphinine
CID 138394624
2,2-Diazido-2,2-dihydro-4,6-bis(pentadecafluoroheptyl)1,3,5,2-triazaphosphorine
CID 13445781
2,4,6-Tris(nonafluoro-t-butyl)-1,3,5-triazine
CID 549799
2,4,6-Tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1,3,5-triazine
CID 10953348
2-Amino-4,6-bis(heptafluoropropyl)-1,3,5-triazine
CID 15486769

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine (CID 550577) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine is FC(F)(F)c1nc(C(F)(F)F)nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine?
The InChIKey is FKZVYZTYRVHJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F21N3/c13-4(14,1-34-2(5(15,16)17)36-3(35-1)6(18,19)20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine?
2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine has a molecular weight of 585.11 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl)-4,6-bis(trifluoromethyl)-1,3,5-triazine is sourced from PubChem (CID 550577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).