2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid

C8H9F3O4 — CID 146317652

IUPAC2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid
SMILESCCOC(=O)C(C(=O)O)=C(CF)C(F)F
InChIInChI=1S/C8H9F3O4/c1-2-15-8(14)5(7(12)13)4(3-9)6(10)11/h6H,2-3H2,1H3,(H,12,13)
InChIKeyJIKKHYNZKZKNBN-UHFFFAOYSA-N
MW226.15 g/mol
LogP1.17
Rot. Bonds5

About 2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid

2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid (PubChem CID 146317652) has the molecular formula C8H9F3O4 and a molecular weight of 226.15 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid
PubChem CID146317652
Molecular FormulaC8H9F3O4
Molecular Weight226.15 g/mol
Exact Mass226.05
IUPAC Name2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid
SMILESCCOC(=O)C(C(=O)O)=C(CF)C(F)F
InChIInChI=1S/C8H9F3O4/c1-2-15-8(14)5(7(12)13)4(3-9)6(10)11/h6H,2-3H2,1H3,(H,12,13)
InChIKeyJIKKHYNZKZKNBN-UHFFFAOYSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 51.17
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(1,1,3-trifluoropropan-2-ylidene)propanedioate
CID 166666369
ethyl (Z)-2-acetyl-4,4-difluoro-3-hydroxybut-2-enoate
CID 131857734
2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153
cobalt;bis(triethyl (E)-1-hydroxy-3-oxoprop-1-ene-1,2,3-tricarboxylate)
CID 134899629
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
CID 159370772
CID 159370772
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
ethyl (Z)-2,4-difluoro-3-methylbut-2-enoate
CID 132608979
diethyl (2R)-2-fluoro-3-oxobutanedioate
CID 86309153
diethyl 2,3-difluorobutanedioate
CID 12868425
CID 175995571
CID 175995571

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid?
The IUPAC name of 2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid (CID 146317652) is 2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid is CCOC(=O)C(C(=O)O)=C(CF)C(F)F.
What is the InChIKey of 2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid?
The InChIKey is JIKKHYNZKZKNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O4/c1-2-15-8(14)5(7(12)13)4(3-9)6(10)11/h6H,2-3H2,1H3,(H,12,13).
What are the key properties of 2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid?
2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid has a molecular weight of 226.15 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4,4-difluoro-3-(fluoromethyl)but-2-enoic acid is sourced from PubChem (CID 146317652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).