3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate

C11H6F13NO2 — CID 139684827

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate
SMILESN#CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F13NO2/c12-6(13,2-4-27-5(26)1-3-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-2,4H2
InChIKeyOSSSQSHTXGTFKE-UHFFFAOYSA-N
MW431.15 g/mol
LogP4.57
Rot. Bonds8

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate (PubChem CID 139684827) has the molecular formula C11H6F13NO2 and a molecular weight of 431.15 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate
PubChem CID139684827
Molecular FormulaC11H6F13NO2
Molecular Weight431.15 g/mol
Exact Mass431.02
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate
SMILESN#CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F13NO2/c12-6(13,2-4-27-5(26)1-3-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-2,4H2
InChIKeyOSSSQSHTXGTFKE-UHFFFAOYSA-N
XLogP4.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.15
LogP ≤ 54.57
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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate (CID 139684827) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate is N#CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate?
The InChIKey is OSSSQSHTXGTFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F13NO2/c12-6(13,2-4-27-5(26)1-3-25)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h1-2,4H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate has a molecular weight of 431.15 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate is sourced from PubChem (CID 139684827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).