bis(1,2,2-trifluoroethyl) but-2-enedioate

C8H6F6O4 — CID 173346620

IUPACbis(1,2,2-trifluoroethyl) but-2-enedioate
SMILESO=C(C=CC(=O)OC(F)C(F)F)OC(F)C(F)F
InChIInChI=1S/C8H6F6O4/c9-5(10)7(13)17-3(15)1-2-4(16)18-8(14)6(11)12/h1-2,5-8H
InChIKeyMGIJBDDUGDBSCC-UHFFFAOYSA-N
MW280.12 g/mol
LogP1.75
Rot. Bonds6

About bis(1,2,2-trifluoroethyl) but-2-enedioate

bis(1,2,2-trifluoroethyl) but-2-enedioate (PubChem CID 173346620) has the molecular formula C8H6F6O4 and a molecular weight of 280.12 g/mol. Its IUPAC name is bis(1,2,2-trifluoroethyl) but-2-enedioate.

Molecular Properties

Compound Namebis(1,2,2-trifluoroethyl) but-2-enedioate
PubChem CID173346620
Molecular FormulaC8H6F6O4
Molecular Weight280.12 g/mol
Exact Mass280.02
IUPAC Namebis(1,2,2-trifluoroethyl) but-2-enedioate
SMILESO=C(C=CC(=O)OC(F)C(F)F)OC(F)C(F)F
InChIInChI=1S/C8H6F6O4/c9-5(10)7(13)17-3(15)1-2-4(16)18-8(14)6(11)12/h1-2,5-8H
InChIKeyMGIJBDDUGDBSCC-UHFFFAOYSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.75
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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Related Compounds

(Z)-4-oxo-4-(1,2,2-trifluoroethoxy)but-2-enoic acid
CID 174546881
1,2,2-trifluoroethyl propanoate
CID 18413632
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
methyl prop-2-enoate;1,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174811484
bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate
CID 87098165
bis(1-silylpropyl) (E)-but-2-enedioate
CID 173179150
bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate
CID 88803570
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
bis(1,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodecyl) (E)-but-2-enedioate
CID 88844372
(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88513418
difluoromethyl 2-oxoacetate
CID 175833317

Frequently Asked Questions

What is the IUPAC name of bis(1,2,2-trifluoroethyl) but-2-enedioate?
The IUPAC name of bis(1,2,2-trifluoroethyl) but-2-enedioate (CID 173346620) is bis(1,2,2-trifluoroethyl) but-2-enedioate.
What is the SMILES notation for bis(1,2,2-trifluoroethyl) but-2-enedioate?
The canonical SMILES for bis(1,2,2-trifluoroethyl) but-2-enedioate is O=C(C=CC(=O)OC(F)C(F)F)OC(F)C(F)F.
What is the InChIKey of bis(1,2,2-trifluoroethyl) but-2-enedioate?
The InChIKey is MGIJBDDUGDBSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6O4/c9-5(10)7(13)17-3(15)1-2-4(16)18-8(14)6(11)12/h1-2,5-8H.
What are the key properties of bis(1,2,2-trifluoroethyl) but-2-enedioate?
bis(1,2,2-trifluoroethyl) but-2-enedioate has a molecular weight of 280.12 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,2-trifluoroethyl) but-2-enedioate is sourced from PubChem (CID 173346620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).