2,2,2-trifluoroethyl 2-cyanoacetate

C5H4F3NO2 — CID 11745010

IUPAC2,2,2-trifluoroethyl 2-cyanoacetate
SMILESN#CCC(=O)OCC(F)(F)F
InChIInChI=1S/C5H4F3NO2/c6-5(7,8)3-11-4(10)1-2-9/h1,3H2
InChIKeySSEUOPGLOYLWBP-UHFFFAOYSA-N
MW167.09 g/mol
LogP1.01
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-cyanoacetate

2,2,2-trifluoroethyl 2-cyanoacetate (PubChem CID 11745010) has the molecular formula C5H4F3NO2 and a molecular weight of 167.09 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-cyanoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-cyanoacetate
PubChem CID11745010
Molecular FormulaC5H4F3NO2
Molecular Weight167.09 g/mol
Exact Mass167.02
IUPAC Name2,2,2-trifluoroethyl 2-cyanoacetate
SMILESN#CCC(=O)OCC(F)(F)F
InChIInChI=1S/C5H4F3NO2/c6-5(7,8)3-11-4(10)1-2-9/h1,3H2
InChIKeySSEUOPGLOYLWBP-UHFFFAOYSA-N
XLogP1.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.09
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-cyanoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-cyanoacetate (CID 11745010) is 2,2,2-trifluoroethyl 2-cyanoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-cyanoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-cyanoacetate is N#CCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-cyanoacetate?
The InChIKey is SSEUOPGLOYLWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO2/c6-5(7,8)3-11-4(10)1-2-9/h1,3H2.
What are the key properties of 2,2,2-trifluoroethyl 2-cyanoacetate?
2,2,2-trifluoroethyl 2-cyanoacetate has a molecular weight of 167.09 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-cyanoacetate is sourced from PubChem (CID 11745010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).