2,2,3,3-tetrafluoropropyl 2-cyanoacetate

C6H5F4NO2 — CID 14944648

IUPAC2,2,3,3-tetrafluoropropyl 2-cyanoacetate
SMILESN#CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C6H5F4NO2/c7-5(8)6(9,10)3-13-4(12)1-2-11/h5H,1,3H2
InChIKeyCIMOKLMVXCTAGR-UHFFFAOYSA-N
MW199.10 g/mol
LogP1.34
Rot. Bonds4

About 2,2,3,3-tetrafluoropropyl 2-cyanoacetate

2,2,3,3-tetrafluoropropyl 2-cyanoacetate (PubChem CID 14944648) has the molecular formula C6H5F4NO2 and a molecular weight of 199.10 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 2-cyanoacetate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 2-cyanoacetate
PubChem CID14944648
Molecular FormulaC6H5F4NO2
Molecular Weight199.10 g/mol
Exact Mass199.03
IUPAC Name2,2,3,3-tetrafluoropropyl 2-cyanoacetate
SMILESN#CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C6H5F4NO2/c7-5(8)6(9,10)3-13-4(12)1-2-11/h5H,1,3H2
InChIKeyCIMOKLMVXCTAGR-UHFFFAOYSA-N
XLogP1.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.10
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 2-cyanoacetate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 2-cyanoacetate (CID 14944648) is 2,2,3,3-tetrafluoropropyl 2-cyanoacetate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 2-cyanoacetate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 2-cyanoacetate is N#CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 2-cyanoacetate?
The InChIKey is CIMOKLMVXCTAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F4NO2/c7-5(8)6(9,10)3-13-4(12)1-2-11/h5H,1,3H2.
What are the key properties of 2,2,3,3-tetrafluoropropyl 2-cyanoacetate?
2,2,3,3-tetrafluoropropyl 2-cyanoacetate has a molecular weight of 199.10 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 2-cyanoacetate is sourced from PubChem (CID 14944648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).