ethyl 2-cyano-3,3,3-trifluoropropanoate

C6H6F3NO2 — CID 13398031

IUPACethyl 2-cyano-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(C#N)C(F)(F)F
InChIInChI=1S/C6H6F3NO2/c1-2-12-5(11)4(3-10)6(7,8)9/h4H,2H2,1H3
InChIKeyVGCOBPGLKQTVGW-UHFFFAOYSA-N
MW181.11 g/mol
LogP1.25
Rot. Bonds2

About ethyl 2-cyano-3,3,3-trifluoropropanoate

ethyl 2-cyano-3,3,3-trifluoropropanoate (PubChem CID 13398031) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is ethyl 2-cyano-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3,3,3-trifluoropropanoate
PubChem CID13398031
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Nameethyl 2-cyano-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(C#N)C(F)(F)F
InChIInChI=1S/C6H6F3NO2/c1-2-12-5(11)4(3-10)6(7,8)9/h4H,2H2,1H3
InChIKeyVGCOBPGLKQTVGW-UHFFFAOYSA-N
XLogP1.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Isobutyl cyanoacetate
CID 25918
Ethyl 2-cyanopropionate
CID 98018
Methyl 2-cyano-3,3,3-trifluoropropanoate
CID 13398030
Ethyl 2-cyano-2,2-difluoroacetate
CID 18368931
Ethyl dicyanoacetate
CID 13133239
Ethyl 2-cyano-2-fluoropropanoate
CID 256717
2,2,2-Trifluoroethyl 2-cyanoacetate
CID 11745010
Ethyl cyano(fluoro)acetate
CID 13866313
2,2,3,3,3-Pentafluoropropyl 2-cyanoacetate
CID 13597538
(1-Cyano-2,2,2-trifluoroethyl) acetate
CID 13719625
Ethyl 2-cyano-4,4,4-trifluorobutanoate
CID 15353568
1,1,1-Trifluoropropan-2-yl 2-cyanoacetate
CID 21440324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-cyano-3,3,3-trifluoropropanoate (CID 13398031) is ethyl 2-cyano-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-cyano-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-cyano-3,3,3-trifluoropropanoate is CCOC(=O)C(C#N)C(F)(F)F.
What is the InChIKey of ethyl 2-cyano-3,3,3-trifluoropropanoate?
The InChIKey is VGCOBPGLKQTVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO2/c1-2-12-5(11)4(3-10)6(7,8)9/h4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3,3,3-trifluoropropanoate?
ethyl 2-cyano-3,3,3-trifluoropropanoate has a molecular weight of 181.11 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3,3,3-trifluoropropanoate is sourced from PubChem (CID 13398031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).