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

C8H6F6O4 — CID 5462778

IUPACbis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H6F6O4/c9-7(10,11)3-17-5(15)1-2-6(16)18-4-8(12,13)14/h1-2H,3-4H2/b2-1-
InChIKeyKZTDZFZLDVZRCF-UPHRSURJSA-N
MW280.12 g/mol
LogP1.75
Rot. Bonds4

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

bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate (PubChem CID 5462778) has the molecular formula C8H6F6O4 and a molecular weight of 280.12 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
PubChem CID5462778
Molecular FormulaC8H6F6O4
Molecular Weight280.12 g/mol
Exact Mass280.02
IUPAC Namebis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H6F6O4/c9-7(10,11)3-17-5(15)1-2-6(16)18-4-8(12,13)14/h1-2H,3-4H2/b2-1-
InChIKeyKZTDZFZLDVZRCF-UPHRSURJSA-N
XLogP1.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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

2,2,2-trifluoroethyl (2E,4E)-hexa-2,4-dienoate
CID 101257475
2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
CID 19107499
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
2,2,3,3,3-pentafluoropropyl prop-2-enoate;2,2,2-trifluoroethyl prop-2-enoate
CID 134264826
2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
CID 19838858
4-oxo-4-(2,2,3,3-tetrafluoropropoxy)but-2-enoate
CID 71381327
2,2,2-trifluoroethyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 139170506
[(Z)-4-(2,2,2-trifluoroethoxycarbonyloxy)but-2-enyl] 2,2,2-trifluoroethyl carbonate
CID 102282327
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
2,2,2-trifluoroethyl 3-hydroxy-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 167537684

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate (CID 5462778) is bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate is O=C(/C=C\C(=O)OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate?
The InChIKey is KZTDZFZLDVZRCF-UPHRSURJSA-N. The full InChI is InChI=1S/C8H6F6O4/c9-7(10,11)3-17-5(15)1-2-6(16)18-4-8(12,13)14/h1-2H,3-4H2/b2-1-.
What are the key properties of bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate?
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate has a molecular weight of 280.12 g/mol, XLogP of 1.75, 4 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) (Z)-but-2-enedioate is sourced from PubChem (CID 5462778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).