tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate

C12H13FN2O2 — CID 141105232

IUPACtert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate
SMILESCC(C)(C)OC(=O)C(F)(C#N)c1ccccn1
InChIInChI=1S/C12H13FN2O2/c1-11(2,3)17-10(16)12(13,8-14)9-6-4-5-7-15-9/h4-7H,1-3H3
InChIKeyJEPOCNUTJRJDOB-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.11
Rot. Bonds2

About tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate

tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate (PubChem CID 141105232) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate
PubChem CID141105232
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Nametert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate
SMILESCC(C)(C)OC(=O)C(F)(C#N)c1ccccn1
InChIInChI=1S/C12H13FN2O2/c1-11(2,3)17-10(16)12(13,8-14)9-6-4-5-7-15-9/h4-7H,1-3H3
InChIKeyJEPOCNUTJRJDOB-UHFFFAOYSA-N
XLogP2.11
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Pyridineacetic acid, hydrochloride (1:1)
CID 85317
2-Pyridineacetic acid
CID 85318
Ethyl 2-cyano-2-(pyridin-2-yl)acetate
CID 2842210
Methyl 2-pyridylacetate
CID 74264
Ethyl 2-pyridylacetate
CID 75960
2-(5-Fluoro-3-methylpyridin-2-yl)acetic acid
CID 60164443
3-Oxo-2-(pyridin-2-yl)butanenitrile
CID 331541
Ethyl difluoro(pyridin-2-yl)acetate
CID 10631894
diethyl 6-cyano-7H-cyclopenta[b]pyridine-5,7-dicarboxylate
CID 312226
3-Methyl-5-(trifluoromethyl)pyridine-2-acetic acid
CID 60164444
(RS)-phenyl-pyridin-2-yl-acetic acid methyl ester
CID 3346835
Ethyl 2-(3-cyanopyridin-2-yl)acetate
CID 13050105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate?
The IUPAC name of tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate (CID 141105232) is tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate.
What is the SMILES notation for tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate?
The canonical SMILES for tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate is CC(C)(C)OC(=O)C(F)(C#N)c1ccccn1.
What is the InChIKey of tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate?
The InChIKey is JEPOCNUTJRJDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-11(2,3)17-10(16)12(13,8-14)9-6-4-5-7-15-9/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate?
tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate has a molecular weight of 236.25 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-fluoro-2-pyridin-2-ylacetate is sourced from PubChem (CID 141105232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).