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

C27F51N3 — CID 10953348

IUPAC2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1,3,5-triazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)C(F)(F)F)n1
InChIInChI=1S/C27F51N3/c28-4(29,7(34,35)10(40,41)13(46,47)16(52,53)19(58,59)22(64,65)25(70,71)72)1-79-2(5(30,31)8(36,37)11(42,43)14(48,49)17(54,55)20(60,61)23(66,67)26(73,74)75)81-3(80-1)6(32,33)9(38,39)12(44,45)15(50,51)18(56,57)21(62,63)24(68,69)27(76,77)78
InChIKeyZOEKICFRTOSDAU-UHFFFAOYSA-N
MW1335.22 g/mol
LogP16.27
Rot. Bonds21

About 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

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 (PubChem CID 10953348) has the molecular formula C27F51N3 and a molecular weight of 1335.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1,3,5-triazine
PubChem CID10953348
Molecular FormulaC27F51N3
Molecular Weight1335.22 g/mol
Exact Mass1334.93
IUPAC Name2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1,3,5-triazine
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)C(F)(F)F)n1
InChIInChI=1S/C27F51N3/c28-4(29,7(34,35)10(40,41)13(46,47)16(52,53)19(58,59)22(64,65)25(70,71)72)1-79-2(5(30,31)8(36,37)11(42,43)14(48,49)17(54,55)20(60,61)23(66,67)26(73,74)75)81-3(80-1)6(32,33)9(38,39)12(44,45)15(50,51)18(56,57)21(62,63)24(68,69)27(76,77)78
InChIKeyZOEKICFRTOSDAU-UHFFFAOYSA-N
XLogP16.27
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.22
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)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)C(F)(F)F)n1.
What is the InChIKey of 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?
The InChIKey is ZOEKICFRTOSDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27F51N3/c28-4(29,7(34,35)10(40,41)13(46,47)16(52,53)19(58,59)22(64,65)25(70,71)72)1-79-2(5(30,31)8(36,37)11(42,43)14(48,49)17(54,55)20(60,61)23(66,67)26(73,74)75)81-3(80-1)6(32,33)9(38,39)12(44,45)15(50,51)18(56,57)21(62,63)24(68,69)27(76,77)78.
What are the key properties of 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?
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 has a molecular weight of 1335.22 g/mol, XLogP of 16.27, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1,3,5-triazine is sourced from PubChem (CID 10953348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).