2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid

C8H11F3O3 — CID 102639880

IUPAC2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid
SMILESC=CC(C)(CCOC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O3/c1-3-7(2,6(12)13)4-5-14-8(9,10)11/h3H,1,4-5H2,2H3,(H,12,13)
InChIKeyNZIXKNXCOALRMX-UHFFFAOYSA-N
MW212.17 g/mol
LogP2.19
Rot. Bonds5

About 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid

2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid (PubChem CID 102639880) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid
PubChem CID102639880
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid
SMILESC=CC(C)(CCOC(F)(F)F)C(=O)O
InChIInChI=1S/C8H11F3O3/c1-3-7(2,6(12)13)4-5-14-8(9,10)11/h3H,1,4-5H2,2H3,(H,12,13)
InChIKeyNZIXKNXCOALRMX-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-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

2,2-Difluoro-3,3-dimethylpent-4-enoic acid
CID 11843583
Ethyl 3-methyl-3-(trifluoromethyl)pent-4-enoate
CID 10910798
3,3-Difluoro-2,2-dimethylpent-4-enoic acid
CID 90442311
Ethyl 3,3-difluoro-2,2-dimethylpent-4-enoate
CID 148172389
2-(2-Methoxy-2-oxoethyl)-2-methylbut-3-enoic acid
CID 134917055
3-Methyl-3-(trifluoromethyl)pent-4-enoic acid
CID 11074026
Methyl 2,2-difluoro-3,3-dimethylpent-4-enoate
CID 11843705
Ethyl 2-(2,2-difluoroethyl)-2-methylbut-3-enoate
CID 102638911
Ethyl 2-methyl-2-(2,2,2-trifluoroethyl)but-3-enoate
CID 102638920
Ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate
CID 102638976
Ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate
CID 102639366
2-(2,2-Difluoroethyl)-2-methylbut-3-enoic acid
CID 102639433

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid?
The IUPAC name of 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid (CID 102639880) is 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid.
What is the SMILES notation for 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid?
The canonical SMILES for 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid is C=CC(C)(CCOC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid?
The InChIKey is NZIXKNXCOALRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-3-7(2,6(12)13)4-5-14-8(9,10)11/h3H,1,4-5H2,2H3,(H,12,13).
What are the key properties of 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid?
2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid has a molecular weight of 212.17 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoic acid is sourced from PubChem (CID 102639880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).