3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid

C7H7F3O4 — CID 18966781

IUPAC3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(F)C(F)F
InChIInChI=1S/C7H7F3O4/c1-3(2-4(11)12)7(13)14-6(10)5(8)9/h5-6H,1-2H2,(H,11,12)
InChIKeyJJHCISAYSSJDNO-UHFFFAOYSA-N
MW212.12 g/mol
LogP1.12
Rot. Bonds5

About 3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid

3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid (PubChem CID 18966781) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is 3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid
PubChem CID18966781
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC(F)C(F)F
InChIInChI=1S/C7H7F3O4/c1-3(2-4(11)12)7(13)14-6(10)5(8)9/h5-6H,1-2H2,(H,11,12)
InChIKeyJJHCISAYSSJDNO-UHFFFAOYSA-N
XLogP1.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323
3-methoxycarbonylbut-3-enoic acid
CID 4613903
3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid
CID 19981438
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
3-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]carbonylbut-3-enoic acid
CID 174301429
3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
CID 22167122
3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid
CID 139841807
methyl prop-2-enoate;1,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174811484
4-hydroxy-3-methylidenepent-4-enoic acid
CID 89312002
3-[3-amino-1-(oxiran-2-yl)propoxy]carbonylbut-3-enoic acid
CID 139622962
3-(2-silylethenoxycarbonyl)but-3-enoic acid
CID 173198372
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid?
The IUPAC name of 3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid (CID 18966781) is 3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid.
What is the SMILES notation for 3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid?
The canonical SMILES for 3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)OC(F)C(F)F.
What is the InChIKey of 3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid?
The InChIKey is JJHCISAYSSJDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O4/c1-3(2-4(11)12)7(13)14-6(10)5(8)9/h5-6H,1-2H2,(H,11,12).
What are the key properties of 3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid?
3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid has a molecular weight of 212.12 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trifluoroethoxycarbonyl)but-3-enoic acid is sourced from PubChem (CID 18966781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).