ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate

C13H13F5N2O3 — CID 57214668

IUPACethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(/N=C/OC)c1C
InChIInChI=1S/C13H13F5N2O3/c1-4-23-12(21)7-6(2)8(19-5-22-3)9(11(14)15)20-10(7)13(16,17)18/h5,11H,4H2,1-3H3/b19-5+
InChIKeyDWZMTPXPAWBOHJ-PTXOJBNSSA-N
MW340.25 g/mol
LogP3.83
Rot. Bonds5

About ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 57214668) has the molecular formula C13H13F5N2O3 and a molecular weight of 340.25 g/mol. Its IUPAC name is ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID57214668
Molecular FormulaC13H13F5N2O3
Molecular Weight340.25 g/mol
Exact Mass340.08
IUPAC Nameethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(/N=C/OC)c1C
InChIInChI=1S/C13H13F5N2O3/c1-4-23-12(21)7-6(2)8(19-5-22-3)9(11(14)15)20-10(7)13(16,17)18/h5,11H,4H2,1-3H3/b19-5+
InChIKeyDWZMTPXPAWBOHJ-PTXOJBNSSA-N
XLogP3.83
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 86742593
ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 14347923
ethyl 6-(difluoromethyl)-4-ethyl-5-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117724
diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 158893552
methyl 5-amino-2-(difluoromethyl)-4-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 174316175
ethyl 4-chloro-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134675027
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
CID 14387086
ethyl 3-(difluoromethyl)-5-methoxy-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133098582
ethyl 3-amino-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134673697
ethyl 2-(difluoromethyl)-4-methoxy-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668484

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate (CID 57214668) is ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nc(C(F)F)c(/N=C/OC)c1C.
What is the InChIKey of ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is DWZMTPXPAWBOHJ-PTXOJBNSSA-N. The full InChI is InChI=1S/C13H13F5N2O3/c1-4-23-12(21)7-6(2)8(19-5-22-3)9(11(14)15)20-10(7)13(16,17)18/h5,11H,4H2,1-3H3/b19-5+.
What are the key properties of ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 340.25 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 57214668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).