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

C17H20F5NO4 — CID 10883820

IUPACdiethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OCC)c1CC(C)C
InChIInChI=1S/C17H20F5NO4/c1-5-26-15(24)10-9(7-8(3)4)11(16(25)27-6-2)13(17(20,21)22)23-12(10)14(18)19/h8,14H,5-7H2,1-4H3
InChIKeyKPWKRRQOYOUNCT-UHFFFAOYSA-N
MW397.34 g/mol
LogP4.59
Rot. Bonds7

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

diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (PubChem CID 10883820) has the molecular formula C17H20F5NO4 and a molecular weight of 397.34 g/mol. Its IUPAC name is diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
PubChem CID10883820
Molecular FormulaC17H20F5NO4
Molecular Weight397.34 g/mol
Exact Mass397.13
IUPAC Namediethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OCC)c1CC(C)C
InChIInChI=1S/C17H20F5NO4/c1-5-26-15(24)10-9(7-8(3)4)11(16(25)27-6-2)13(17(20,21)22)23-12(10)14(18)19/h8,14H,5-7H2,1-4H3
InChIKeyKPWKRRQOYOUNCT-UHFFFAOYSA-N
XLogP4.59
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (CID 10883820) is diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is CCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OCC)c1CC(C)C.
What is the InChIKey of diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The InChIKey is KPWKRRQOYOUNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F5NO4/c1-5-26-15(24)10-9(7-8(3)4)11(16(25)27-6-2)13(17(20,21)22)23-12(10)14(18)19/h8,14H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate has a molecular weight of 397.34 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(difluoromethyl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10883820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).