ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

C11H7F5N2O2 — CID 133106328

IUPACethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(C(F)(F)F)c(C(F)F)n1
InChIInChI=1S/C11H7F5N2O2/c1-2-20-10(19)6-3-5(4-17)7(11(14,15)16)8(18-6)9(12)13/h3,9H,2H2,1H3
InChIKeyMQPXFUNCWCLVRC-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.09
Rot. Bonds3

About ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 133106328) has the molecular formula C11H7F5N2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID133106328
Molecular FormulaC11H7F5N2O2
Molecular Weight294.18 g/mol
Exact Mass294.04
IUPAC Nameethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(C(F)(F)F)c(C(F)F)n1
InChIInChI=1S/C11H7F5N2O2/c1-2-20-10(19)6-3-5(4-17)7(11(14,15)16)8(18-6)9(12)13/h3,9H,2H2,1H3
InChIKeyMQPXFUNCWCLVRC-UHFFFAOYSA-N
XLogP3.09
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-amino-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134677221
ethyl 5-cyano-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133106979
ethyl 4-cyano-5-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134661200
ethyl 2-(difluoromethyl)-6-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 133103926
ethyl 6-(difluoromethyl)-4-fluoro-5-methylpyridine-2-carboxylate
CID 133105058
ethyl 6-(difluoromethyl)-4,5-difluoropyridine-2-carboxylate
CID 134677164
ethyl 2-[3-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetate
CID 134654811
ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106239
ethyl 3-cyano-5-ethyl-2-(trifluoromethyl)benzoate
CID 134642269
methyl 5-amino-4-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 130103660
ethyl 2-cyano-5-(difluoromethyl)-4-(trifluoromethyl)benzoate
CID 134641692
ethyl 6-chloro-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 86618293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 133106328) is ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1cc(C#N)c(C(F)(F)F)c(C(F)F)n1.
What is the InChIKey of ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is MQPXFUNCWCLVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O2/c1-2-20-10(19)6-3-5(4-17)7(11(14,15)16)8(18-6)9(12)13/h3,9H,2H2,1H3.
What are the key properties of ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 294.18 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-6-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133106328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).