1-cyanoethyl 2,2,2-trifluoroacetate

C5H4F3NO2 — CID 130675786

IUPAC1-cyanoethyl 2,2,2-trifluoroacetate
SMILESCC(C#N)OC(=O)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c1-3(2-9)11-4(10)5(6,7)8/h3H,1H3
InChIKeyRCHNHWQVVAEORB-UHFFFAOYSA-N
MW167.09 g/mol
LogP1.00
Rot. Bonds1

About 1-cyanoethyl 2,2,2-trifluoroacetate

1-cyanoethyl 2,2,2-trifluoroacetate (PubChem CID 130675786) has the molecular formula C5H4F3NO2 and a molecular weight of 167.09 g/mol. Its IUPAC name is 1-cyanoethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-cyanoethyl 2,2,2-trifluoroacetate
PubChem CID130675786
Molecular FormulaC5H4F3NO2
Molecular Weight167.09 g/mol
Exact Mass167.02
IUPAC Name1-cyanoethyl 2,2,2-trifluoroacetate
SMILESCC(C#N)OC(=O)C(F)(F)F
InChIInChI=1S/C5H4F3NO2/c1-3(2-9)11-4(10)5(6,7)8/h3H,1H3
InChIKeyRCHNHWQVVAEORB-UHFFFAOYSA-N
XLogP1.00
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.09
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Cyano-1,1,1-trifluoropropan-2-yl acetate
CID 34036
Dicyanomethyl acetate
CID 245976
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-cyanoacetate
CID 11107295
Ethyl 2-cyano-2,2-difluoroacetate
CID 18368931
1-Cyanoethyl acetate
CID 251504
2,2,2-Trifluoroethyl 2-cyanoacetate
CID 11745010
Ethyl cyano(fluoro)acetate
CID 13866313
(1S)a1acyanoethyl acetate
CID 92160847
Ethyl 2-cyano-3,3,3-trifluoropropanoate
CID 13398031
2,2,3,3,3-Pentafluoropropyl 2-cyanoacetate
CID 13597538
(1-Cyano-2,2,2-trifluoroethyl) acetate
CID 13719625
1,1,1-Trifluoropropan-2-yl 2-cyanoacetate
CID 21440324

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-cyanoethyl 2,2,2-trifluoroacetate (CID 130675786) is 1-cyanoethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-cyanoethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-cyanoethyl 2,2,2-trifluoroacetate is CC(C#N)OC(=O)C(F)(F)F.
What is the InChIKey of 1-cyanoethyl 2,2,2-trifluoroacetate?
The InChIKey is RCHNHWQVVAEORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO2/c1-3(2-9)11-4(10)5(6,7)8/h3H,1H3.
What are the key properties of 1-cyanoethyl 2,2,2-trifluoroacetate?
1-cyanoethyl 2,2,2-trifluoroacetate has a molecular weight of 167.09 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 130675786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).