4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid

C6H4F6O2 — CID 91387261

IUPAC4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid
SMILESO=C(O)C(=CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C6H4F6O2/c7-5(8,9)1-3(4(13)14)2-6(10,11)12/h1H,2H2,(H,13,14)
InChIKeyLOWOQJFUECYJMJ-UHFFFAOYSA-N
MW222.08 g/mol
LogP2.51
Rot. Bonds2

About 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid

4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid (PubChem CID 91387261) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid
PubChem CID91387261
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid
SMILESO=C(O)C(=CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C6H4F6O2/c7-5(8,9)1-3(4(13)14)2-6(10,11)12/h1H,2H2,(H,13,14)
InChIKeyLOWOQJFUECYJMJ-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,3,3-trifluoropropylidene)butanedioic acid
CID 54284586
S-ethyl 3,3,3-trifluoropropanethioate
CID 19101953
4,4,4-trifluoro-2-[(2-methyl-4-pyridinyl)methylidene]butanoic acid
CID 123781895
2-ethylidene-4,4,5,5,6,6,6-heptafluorohexanoic acid
CID 87386052
(E)-3-amino-5,5,5-trifluoropent-2-enoic acid
CID 87795734
phosphorous acid;4,4,4-trifluoro-2-methylidenebutanoic acid
CID 157210793
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
5,5,5-trifluoropent-1-en-3-one
CID 12622108
1,1,1,7,7,7-hexafluoroheptane-3,5-dione
CID 130398258
copper;(Z)-1,1,1,5,5,5-hexafluoro-3-hydroxypent-3-en-2-one;trimethylphosphane
CID 118855789
ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate
CID 88999258
cesium 3,3,3-trifluoropropanoate
CID 171782209

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid?
The IUPAC name of 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid (CID 91387261) is 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid.
What is the SMILES notation for 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid?
The canonical SMILES for 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid is O=C(O)C(=CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid?
The InChIKey is LOWOQJFUECYJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F6O2/c7-5(8,9)1-3(4(13)14)2-6(10,11)12/h1H,2H2,(H,13,14).
What are the key properties of 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid?
4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid has a molecular weight of 222.08 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoic acid is sourced from PubChem (CID 91387261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).