ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate

C11H9F3N2O2 — CID 133097243

IUPACethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccnc(C(F)(F)F)c1C#N
InChIInChI=1S/C11H9F3N2O2/c1-2-18-9(17)5-7-3-4-16-10(8(7)6-15)11(12,13)14/h3-4H,2,5H2,1H3
InChIKeyBGKIVIRFOPGUKJ-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.08
Rot. Bonds3

About ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate

ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 133097243) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID133097243
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Nameethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccnc(C(F)(F)F)c1C#N
InChIInChI=1S/C11H9F3N2O2/c1-2-18-9(17)5-7-3-4-16-10(8(7)6-15)11(12,13)14/h3-4H,2,5H2,1H3
InChIKeyBGKIVIRFOPGUKJ-UHFFFAOYSA-N
XLogP2.08
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
CID 134655342
ethyl 2-[4-amino-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 133098143
ethyl 2-(2-cyano-3-methyl-4-pyridinyl)acetate
CID 133097445
ethyl 2-[2-cyano-3-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 134654225
ethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethyl)phenyl]acetate
CID 134633311
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
ethyl 2-[4-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029498
ethyl 2-[3-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134652362
ethyl 2-[3-cyano-4-sulfanyl-2-(trifluoromethyl)phenyl]acetate
CID 134654648
ethyl 2-[2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133096536
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate (CID 133097243) is ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1ccnc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is BGKIVIRFOPGUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-2-18-9(17)5-7-3-4-16-10(8(7)6-15)11(12,13)14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 258.20 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-2-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 133097243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).