ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate

C13H14F2N2O3 — CID 150928978

IUPACethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)cnc1OC(C)CC(F)F
InChIInChI=1S/C13H14F2N2O3/c1-3-19-13(18)10-5-9(6-16)7-17-12(10)20-8(2)4-11(14)15/h5,7-8,11H,3-4H2,1-2H3
InChIKeyLFPRCYNZAPTSNF-UHFFFAOYSA-N
MW284.26 g/mol
LogP2.55
Rot. Bonds6

About ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate

ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate (PubChem CID 150928978) has the molecular formula C13H14F2N2O3 and a molecular weight of 284.26 g/mol. Its IUPAC name is ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate
PubChem CID150928978
Molecular FormulaC13H14F2N2O3
Molecular Weight284.26 g/mol
Exact Mass284.10
IUPAC Nameethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)cnc1OC(C)CC(F)F
InChIInChI=1S/C13H14F2N2O3/c1-3-19-13(18)10-5-9(6-16)7-17-12(10)20-8(2)4-11(14)15/h5,7-8,11H,3-4H2,1-2H3
InChIKeyLFPRCYNZAPTSNF-UHFFFAOYSA-N
XLogP2.55
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-cyano-2-methylpyridine-3-carboxylate
CID 14898892
ethyl 2-cyano-5-methylpyridine-3-carboxylate
CID 117275747
ethyl 4-cyano-6-fluoropyridine-3-carboxylate
CID 130863255
ethyl 2-(5-cyano-2-methoxy-3-pyridinyl)acetate
CID 133097500
ethyl 5-chloro-4-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674110
ethyl 4-cyano-6-methylpyridine-3-carboxylate
CID 101070953
5-amino-2-(4-methylpentan-2-yloxy)pyridine-3-carbonitrile
CID 60921731
ethyl 5-cyano-3-fluoro-2-iodobenzoate
CID 131531973
5-amino-2-(4-methylpentan-2-yloxy)pyridine-3-carboxamide
CID 61357443
ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
CID 134651675
ethyl 3-cyano-2-(difluoromethyl)pyridine-4-carboxylate
CID 133097606
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate (CID 150928978) is ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)cnc1OC(C)CC(F)F.
What is the InChIKey of ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate?
The InChIKey is LFPRCYNZAPTSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3/c1-3-19-13(18)10-5-9(6-16)7-17-12(10)20-8(2)4-11(14)15/h5,7-8,11H,3-4H2,1-2H3.
What are the key properties of ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate?
ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate has a molecular weight of 284.26 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-(4,4-difluorobutan-2-yloxy)pyridine-3-carboxylate is sourced from PubChem (CID 150928978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).