diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

C17H20F5NO6 — CID 15070156

IUPACdiethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOCOCc1c(C(=O)OCC)c(C(F)F)nc(C(F)(F)F)c1C(=O)OCC
InChIInChI=1S/C17H20F5NO6/c1-4-26-8-27-7-9-10(15(24)28-5-2)12(14(18)19)23-13(17(20,21)22)11(9)16(25)29-6-3/h14H,4-8H2,1-3H3
InChIKeyNFFOVGXMOPWRRN-UHFFFAOYSA-N
MW429.34 g/mol
LogP3.90
Rot. Bonds10

About diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (PubChem CID 15070156) has the molecular formula C17H20F5NO6 and a molecular weight of 429.34 g/mol. Its IUPAC name is diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
PubChem CID15070156
Molecular FormulaC17H20F5NO6
Molecular Weight429.34 g/mol
Exact Mass429.12
IUPAC Namediethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOCOCc1c(C(=O)OCC)c(C(F)F)nc(C(F)(F)F)c1C(=O)OCC
InChIInChI=1S/C17H20F5NO6/c1-4-26-8-27-7-9-10(15(24)28-5-2)12(14(18)19)23-13(17(20,21)22)11(9)16(25)29-6-3/h14H,4-8H2,1-3H3
InChIKeyNFFOVGXMOPWRRN-UHFFFAOYSA-N
XLogP3.90
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (CID 15070156) is diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is CCOCOCc1c(C(=O)OCC)c(C(F)F)nc(C(F)(F)F)c1C(=O)OCC.
What is the InChIKey of diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The InChIKey is NFFOVGXMOPWRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5NO6/c1-4-26-8-27-7-9-10(15(24)28-5-2)12(14(18)19)23-13(17(20,21)22)11(9)16(25)29-6-3/h14H,4-8H2,1-3H3.
What are the key properties of diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate has a molecular weight of 429.34 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(difluoromethyl)-4-(ethoxymethoxymethyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 15070156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).