[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate

C17H18F13N3O3 — CID 102205359

IUPAC[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C17H18F13N3O3/c1-11(2,3)10(34)36-8-33-6-9(31-32-33)7-35-5-4-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h6H,4-5,7-8H2,1-3H3
InChIKeyWKWQGIPZTBHDBK-UHFFFAOYSA-N
MW559.32 g/mol
LogP5.47
Rot. Bonds11

About [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102205359) has the molecular formula C17H18F13N3O3 and a molecular weight of 559.32 g/mol. Its IUPAC name is [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID102205359
Molecular FormulaC17H18F13N3O3
Molecular Weight559.32 g/mol
Exact Mass559.11
IUPAC Name[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C17H18F13N3O3/c1-11(2,3)10(34)36-8-33-6-9(31-32-33)7-35-5-4-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h6H,4-5,7-8H2,1-3H3
InChIKeyWKWQGIPZTBHDBK-UHFFFAOYSA-N
XLogP5.47
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.32
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 102205359) is [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nn1.
What is the InChIKey of [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WKWQGIPZTBHDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F13N3O3/c1-11(2,3)10(34)36-8-33-6-9(31-32-33)7-35-5-4-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h6H,4-5,7-8H2,1-3H3.
What are the key properties of [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 559.32 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102205359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).