ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate

C11H7F13O2 — CID 174985970

IUPACethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate
SMILESC=C(C(=O)OCC)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F13O2/c1-3-26-5(25)4(2)6(9(16,17)18,10(19,20)21)7(12,13)8(14,15)11(22,23)24/h2-3H2,1H3
InChIKeyHSRCITREGBUMCL-UHFFFAOYSA-N
MW418.15 g/mol
LogP5.05
Rot. Bonds5

About ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate

ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate (PubChem CID 174985970) has the molecular formula C11H7F13O2 and a molecular weight of 418.15 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate
PubChem CID174985970
Molecular FormulaC11H7F13O2
Molecular Weight418.15 g/mol
Exact Mass418.02
IUPAC Nameethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate
SMILESC=C(C(=O)OCC)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H7F13O2/c1-3-26-5(25)4(2)6(9(16,17)18,10(19,20)21)7(12,13)8(14,15)11(22,23)24/h2-3H2,1H3
InChIKeyHSRCITREGBUMCL-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.15
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate (CID 174985970) is ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate is C=C(C(=O)OCC)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate?
The InChIKey is HSRCITREGBUMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F13O2/c1-3-26-5(25)4(2)6(9(16,17)18,10(19,20)21)7(12,13)8(14,15)11(22,23)24/h2-3H2,1H3.
What are the key properties of ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate?
ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate has a molecular weight of 418.15 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,6-heptafluoro-2-methylidene-3,3-bis(trifluoromethyl)hexanoate is sourced from PubChem (CID 174985970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).