5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

C14H12ClF5N2O4 — CID 14013797

IUPAC5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)Cl)c(C(=O)OC)c1N1CC1
InChIInChI=1S/C14H12ClF5N2O4/c1-3-26-12(24)7-8(22-4-5-22)6(11(23)25-2)9(13(15,16)17)21-10(7)14(18,19)20/h3-5H2,1-2H3
InChIKeyJFKJAINHSOOONT-UHFFFAOYSA-N
MW402.70 g/mol
LogP3.17
Rot. Bonds5

About 5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (PubChem CID 14013797) has the molecular formula C14H12ClF5N2O4 and a molecular weight of 402.70 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
PubChem CID14013797
Molecular FormulaC14H12ClF5N2O4
Molecular Weight402.70 g/mol
Exact Mass402.04
IUPAC Name5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)Cl)c(C(=O)OC)c1N1CC1
InChIInChI=1S/C14H12ClF5N2O4/c1-3-26-12(24)7-8(22-4-5-22)6(11(23)25-2)9(13(15,16)17)21-10(7)14(18,19)20/h3-5H2,1-2H3
InChIKeyJFKJAINHSOOONT-UHFFFAOYSA-N
XLogP3.17
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.70
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-O-ethyl 3-O-methyl 4-(azetidin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013827
5-O-ethyl 3-O-methyl 4-pyrrolidin-1-yl-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013802
5-O-ethyl 3-O-methyl 2-[chloro(difluoro)methyl]-4-(2-methylaziridin-1-yl)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013828
4-(aziridin-1-yl)-6-(difluoromethyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88600985
6-[chloro(difluoro)methyl]-4-(2,2-dimethylhydrazinyl)-5-methoxycarbonyl-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 88601431
ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
CID 14387086
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
ethyl 6-chloro-2,4-bis(trifluoromethyl)pyridine-3-carboxylate
CID 10336213
diethyl 2-chloro-4-[cyclopropyl(difluoromethyl)amino]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 151089233
ethyl 6-[chloro(difluoro)methyl]-2,4-dimethylpyridine-3-carboxylate
CID 165455745
ethyl 3-amino-5,6-bis(trifluoromethyl)pyrazine-2-carboxylate
CID 86657667
4-ethoxy-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylic acid
CID 56606193

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate (CID 14013797) is 5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is CCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)Cl)c(C(=O)OC)c1N1CC1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
The InChIKey is JFKJAINHSOOONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF5N2O4/c1-3-26-12(24)7-8(22-4-5-22)6(11(23)25-2)9(13(15,16)17)21-10(7)14(18,19)20/h3-5H2,1-2H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate has a molecular weight of 402.70 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(aziridin-1-yl)-2-[chloro(difluoro)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 14013797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).