2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C14H13F5NO4- — CID 4049143

IUPAC2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(C(=O)[O-])c1CC(C)C
InChIInChI=1S/C14H14F5NO4/c1-5(2)4-6-7(12(21)22)9(11(15)16)20-10(14(17,18)19)8(6)13(23)24-3/h5,11H,4H2,1-3H3,(H,21,22)/p-1
InChIKeyPEUBABNCOZOOAZ-UHFFFAOYSA-M
MW354.25 g/mol
LogP2.39
Rot. Bonds5

About 2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate

2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 4049143) has the molecular formula C14H13F5NO4- and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID4049143
Molecular FormulaC14H13F5NO4-
Molecular Weight354.25 g/mol
Exact Mass354.08
IUPAC Name2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(C(=O)[O-])c1CC(C)C
InChIInChI=1S/C14H14F5NO4/c1-5(2)4-6-7(12(21)22)9(11(15)16)20-10(14(17,18)19)8(6)13(23)24-3/h5,11H,4H2,1-3H3,(H,21,22)/p-1
InChIKeyPEUBABNCOZOOAZ-UHFFFAOYSA-M
XLogP2.39
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate 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-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 4049143) is 2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)nc(C(F)F)c(C(=O)[O-])c1CC(C)C.
What is the InChIKey of 2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is PEUBABNCOZOOAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F5NO4/c1-5(2)4-6-7(12(21)22)9(11(15)16)20-10(14(17,18)19)8(6)13(23)24-3/h5,11H,4H2,1-3H3,(H,21,22)/p-1.
What are the key properties of 2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 354.25 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-methoxycarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 4049143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).