1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate

C6H3F6NO2 — CID 11107295

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate
SMILESN#CCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F6NO2/c7-5(8,9)4(6(10,11)12)15-3(14)1-2-13/h4H,1H2
InChIKeyPFMNBIBQXSEZCG-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.94
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate (PubChem CID 11107295) has the molecular formula C6H3F6NO2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate
PubChem CID11107295
Molecular FormulaC6H3F6NO2
Molecular Weight235.08 g/mol
Exact Mass235.01
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate
SMILESN#CCC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F6NO2/c7-5(8,9)4(6(10,11)12)15-3(14)1-2-13/h4H,1H2
InChIKeyPFMNBIBQXSEZCG-UHFFFAOYSA-N
XLogP1.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate (CID 11107295) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate is N#CCC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate?
The InChIKey is PFMNBIBQXSEZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F6NO2/c7-5(8,9)4(6(10,11)12)15-3(14)1-2-13/h4H,1H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate has a molecular weight of 235.08 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-cyanoacetate is sourced from PubChem (CID 11107295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).