ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate

C15H6F11NO2 — CID 71747394

IUPACethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C15H6F11NO2/c1-2-29-11(28)4(3-27)5-8(16)6-7(10(18)9(5)17)13(21,22)15(25,26)14(23,24)12(6,19)20/h4H,2H2,1H3
InChIKeyMDNFDFMTGZHREN-UHFFFAOYSA-N
MW441.20 g/mol
LogP4.74
Rot. Bonds3

About ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate

ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate (PubChem CID 71747394) has the molecular formula C15H6F11NO2 and a molecular weight of 441.20 g/mol. Its IUPAC name is ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate
PubChem CID71747394
Molecular FormulaC15H6F11NO2
Molecular Weight441.20 g/mol
Exact Mass441.02
IUPAC Nameethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate
SMILESCCOC(=O)C(C#N)c1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)F
InChIInChI=1S/C15H6F11NO2/c1-2-29-11(28)4(3-27)5-8(16)6-7(10(18)9(5)17)13(21,22)15(25,26)14(23,24)12(6,19)20/h4H,2H2,1H3
InChIKeyMDNFDFMTGZHREN-UHFFFAOYSA-N
XLogP4.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.20
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate with MolForge

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Related Compounds

Ethyl 2-cyano-2-(2,3,4,5,6-pentafluorophenyl)acetate
CID 13902672
Ethyl cyano[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetate
CID 283381
Ethyl 2-cyano-2-(heptafluoronaphthalen-2-yl)acetate
CID 129759220
Ethyl 2-(2-Naphthyl)cyanoacetate
CID 278441
Ofetvckkzrypcm-uhfffaoysa-
CID 21730754
Ethyl 2-cyano-2-(heptafluoro-1,2-dihydro-cyclobutabenzen-4-yl)acetate
CID 129743564
Ethyl 2-cyano-2-(nonafluoroindan-4-yl)acetate
CID 129743705
Ethyl 2-cyano-2-(heptafluoro-1,2-dihydrocyclobutabenzen-3-yl)acetate
CID 129743726
Ethyl 2-cyano-2-(nonafluoroindan-5-yl)acetate
CID 129744254
Ethyl 2-cyano-2-(6,7-dichlorononafluoro-5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 132276455
Ethyl 2-(4-cyano-2,3,5,6-tetrafluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 12540847
Ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate
CID 102241454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate (CID 71747394) is ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate is CCOC(=O)C(C#N)c1c(F)c(F)c2c(c1F)C(F)(F)C(F)(F)C(F)(F)C2(F)F.
What is the InChIKey of ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate?
The InChIKey is MDNFDFMTGZHREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F11NO2/c1-2-29-11(28)4(3-27)5-8(16)6-7(10(18)9(5)17)13(21,22)15(25,26)14(23,24)12(6,19)20/h4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate?
ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate has a molecular weight of 441.20 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(1,3,4,5,5,6,6,7,7,8,8-undecafluoronaphthalen-2-yl)acetate is sourced from PubChem (CID 71747394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).