1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one

C8H4F6O3 — CID 87241656

IUPAC1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one
SMILESC=C(OC(=C)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C8H4F6O3/c1-3(5(15)7(9,10)11)17-4(2)6(16)8(12,13)14/h1-2H2
InChIKeyUTMKDGVPKBHHPW-UHFFFAOYSA-N
MW262.11 g/mol
LogP2.29
Rot. Bonds4

About 1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one

1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one (PubChem CID 87241656) has the molecular formula C8H4F6O3 and a molecular weight of 262.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one
PubChem CID87241656
Molecular FormulaC8H4F6O3
Molecular Weight262.11 g/mol
Exact Mass262.01
IUPAC Name1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one
SMILESC=C(OC(=C)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C8H4F6O3/c1-3(5(15)7(9,10)11)17-4(2)6(16)8(12,13)14/h1-2H2
InChIKeyUTMKDGVPKBHHPW-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one (CID 87241656) is 1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one is C=C(OC(=C)C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one?
The InChIKey is UTMKDGVPKBHHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O3/c1-3(5(15)7(9,10)11)17-4(2)6(16)8(12,13)14/h1-2H2.
What are the key properties of 1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one?
1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one has a molecular weight of 262.11 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(4,4,4-trifluoro-3-oxobut-1-en-2-yl)oxybut-3-en-2-one is sourced from PubChem (CID 87241656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).