bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate

C9H8F6O4 — CID 2736090

IUPACbis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H8F6O4/c1-5(7(17)19-4-9(13,14)15)2-6(16)18-3-8(10,11)12/h1-4H2
InChIKeyIRXUFAGEXMCXHZ-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.14
Rot. Bonds5

About bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate

bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate (PubChem CID 2736090) has the molecular formula C9H8F6O4 and a molecular weight of 294.15 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate
PubChem CID2736090
Molecular FormulaC9H8F6O4
Molecular Weight294.15 g/mol
Exact Mass294.03
IUPAC Namebis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H8F6O4/c1-5(7(17)19-4-9(13,14)15)2-6(16)18-3-8(10,11)12/h1-4H2
InChIKeyIRXUFAGEXMCXHZ-UHFFFAOYSA-N
XLogP2.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate (CID 2736090) is bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate is C=C(CC(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate?
The InChIKey is IRXUFAGEXMCXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O4/c1-5(7(17)19-4-9(13,14)15)2-6(16)18-3-8(10,11)12/h1-4H2.
What are the key properties of bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate?
bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate has a molecular weight of 294.15 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate is sourced from PubChem (CID 2736090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).