4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate

C8H4F6O3 — CID 87154543

IUPAC4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate
SMILESO=C(C=CC(F)(F)F)OC(=O)C=CC(F)(F)F
InChIInChI=1S/C8H4F6O3/c9-7(10,11)3-1-5(15)17-6(16)2-4-8(12,13)14/h1-4H
InChIKeyGZDRRDAJSWOAOM-UHFFFAOYSA-N
MW262.11 g/mol
LogP2.29
Rot. Bonds2

About 4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate

4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate (PubChem CID 87154543) has the molecular formula C8H4F6O3 and a molecular weight of 262.11 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate
PubChem CID87154543
Molecular FormulaC8H4F6O3
Molecular Weight262.11 g/mol
Exact Mass262.01
IUPAC Name4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate
SMILESO=C(C=CC(F)(F)F)OC(=O)C=CC(F)(F)F
InChIInChI=1S/C8H4F6O3/c9-7(10,11)3-1-5(15)17-6(16)2-4-8(12,13)14/h1-4H
InChIKeyGZDRRDAJSWOAOM-UHFFFAOYSA-N
XLogP2.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 175007710
(E)-5,5,5-trifluoropent-3-en-2-one
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carbonic acid;1,1,1,4,4,4-hexafluorobut-2-ene
CID 160871889
bis[(E)-3,3,3-trifluoroprop-1-enyl] carbonate
CID 87138013
(3E)-5,5,5-trifluoro-2-methylpenta-1,3-diene
CID 102247567
6,6,6-trifluorohexa-2,4-dienamide
CID 54073864
(2E,5E)-1,1,1-trifluoronona-2,5-dien-4-one
CID 51357228
1,1,1-trifluoronon-2-en-4-one
CID 173295293
ethyl 5,5,5-trifluoro-2-methoxyiminopent-3-enoate
CID 173407973
bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate
CID 88645434
bis(1,1,2,2,2-pentafluoroethyl) (Z)-but-2-enedioate
CID 87522002
trifluoromethyl prop-2-enoate
CID 10197737

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate?
The IUPAC name of 4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate (CID 87154543) is 4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for 4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate?
The canonical SMILES for 4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate is O=C(C=CC(F)(F)F)OC(=O)C=CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate?
The InChIKey is GZDRRDAJSWOAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O3/c9-7(10,11)3-1-5(15)17-6(16)2-4-8(12,13)14/h1-4H.
What are the key properties of 4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate?
4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate has a molecular weight of 262.11 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 87154543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).