ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

C11H7F5N2O2 — CID 133106098

IUPACethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)(F)F)c(C#N)c1C(F)F
InChIInChI=1S/C11H7F5N2O2/c1-2-20-10(19)8-7(9(12)13)5(3-17)6(4-18-8)11(14,15)16/h4,9H,2H2,1H3
InChIKeySJHUDJVWJBOAKK-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.09
Rot. Bonds3

About ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate

ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 133106098) has the molecular formula C11H7F5N2O2 and a molecular weight of 294.18 g/mol. Its IUPAC name is ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID133106098
Molecular FormulaC11H7F5N2O2
Molecular Weight294.18 g/mol
Exact Mass294.04
IUPAC Nameethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(F)(F)F)c(C#N)c1C(F)F
InChIInChI=1S/C11H7F5N2O2/c1-2-20-10(19)8-7(9(12)13)5(3-17)6(4-18-8)11(14,15)16/h4,9H,2H2,1H3
InChIKeySJHUDJVWJBOAKK-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-cyano-3-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 134685125
ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107206
ethyl 6-cyano-3-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133106970
ethyl 3-bromo-4-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 134677909
ethyl 3-bromo-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134668069
ethyl 3-chloro-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134685274
ethyl 5-chloro-4-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134675024
ethyl 4-(bromomethyl)-3-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 133107850
methyl 4-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133084575
ethyl 5-cyano-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133106979
methyl 4-amino-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134685827
2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carbonitrile
CID 118990949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 133106098) is ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1ncc(C(F)(F)F)c(C#N)c1C(F)F.
What is the InChIKey of ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is SJHUDJVWJBOAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5N2O2/c1-2-20-10(19)8-7(9(12)13)5(3-17)6(4-18-8)11(14,15)16/h4,9H,2H2,1H3.
What are the key properties of ethyl 4-cyano-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate?
ethyl 4-cyano-3-(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-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133106098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).