2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine

C21H4ClF34N3O2 — CID 11332147

IUPAC2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-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)COc1nc(Cl)nc(OCC(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/C21H4ClF34N3O2/c22-3-57-4(60-1-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)53)59-5(58-3)61-2-7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(54,55)56/h1-2H2
InChIKeyJZYCZWWESHLDNF-UHFFFAOYSA-N
MW1011.67 g/mol
LogP11.30
Rot. Bonds18

About 2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine

2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine (PubChem CID 11332147) has the molecular formula C21H4ClF34N3O2 and a molecular weight of 1011.67 g/mol. Its IUPAC name is 2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine
PubChem CID11332147
Molecular FormulaC21H4ClF34N3O2
Molecular Weight1011.67 g/mol
Exact Mass1010.94
IUPAC Name2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-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)COc1nc(Cl)nc(OCC(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/C21H4ClF34N3O2/c22-3-57-4(60-1-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)53)59-5(58-3)61-2-7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(54,55)56/h1-2H2
InChIKeyJZYCZWWESHLDNF-UHFFFAOYSA-N
XLogP11.30
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.67
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-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-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine?
The IUPAC name of 2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine (CID 11332147) is 2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine?
The canonical SMILES for 2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-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)COc1nc(Cl)nc(OCC(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-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine?
The InChIKey is JZYCZWWESHLDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H4ClF34N3O2/c22-3-57-4(60-1-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)53)59-5(58-3)61-2-7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(54,55)56/h1-2H2.
What are the key properties of 2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine?
2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine has a molecular weight of 1011.67 g/mol, XLogP of 11.30, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-1,3,5-triazine is sourced from PubChem (CID 11332147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).