diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate

C12H10F10O4 — CID 12540849

IUPACdiethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate
SMILESCCOC(=O)/C(=C(/F)C(C(=O)OCC)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F10O4/c1-3-25-7(23)5(10(14,15)16)6(13)9(11(17,18)19,12(20,21)22)8(24)26-4-2/h3-4H2,1-2H3/b6-5-
InChIKeyNIVVTMHVECIUPH-WAYWQWQTSA-N
MW408.19 g/mol
LogP4.01
Rot. Bonds5

About diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate

diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate (PubChem CID 12540849) has the molecular formula C12H10F10O4 and a molecular weight of 408.19 g/mol. Its IUPAC name is diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate
PubChem CID12540849
Molecular FormulaC12H10F10O4
Molecular Weight408.19 g/mol
Exact Mass408.04
IUPAC Namediethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate
SMILESCCOC(=O)/C(=C(/F)C(C(=O)OCC)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F10O4/c1-3-25-7(23)5(10(14,15)16)6(13)9(11(17,18)19,12(20,21)22)8(24)26-4-2/h3-4H2,1-2H3/b6-5-
InChIKeyNIVVTMHVECIUPH-WAYWQWQTSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 54.01
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 diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate?
The IUPAC name of diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate (CID 12540849) is diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate.
What is the SMILES notation for diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate?
The canonical SMILES for diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate is CCOC(=O)/C(=C(/F)C(C(=O)OCC)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate?
The InChIKey is NIVVTMHVECIUPH-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H10F10O4/c1-3-25-7(23)5(10(14,15)16)6(13)9(11(17,18)19,12(20,21)22)8(24)26-4-2/h3-4H2,1-2H3/b6-5-.
What are the key properties of diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate?
diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate has a molecular weight of 408.19 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-3-fluoro-2,4,4-tris(trifluoromethyl)pent-2-enedioate is sourced from PubChem (CID 12540849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).