methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate

C13H13F3O3 — CID 77076452

IUPACmethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate
SMILESCOC(=O)C(C)=CCOc1ccccc1C(F)(F)F
InChIInChI=1S/C13H13F3O3/c1-9(12(17)18-2)7-8-19-11-6-4-3-5-10(11)13(14,15)16/h3-7H,8H2,1-2H3
InChIKeyJJRCVLFDKGVYOE-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.20
Rot. Bonds4

About methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate

methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate (PubChem CID 77076452) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate
PubChem CID77076452
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Namemethyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate
SMILESCOC(=O)C(C)=CCOc1ccccc1C(F)(F)F
InChIInChI=1S/C13H13F3O3/c1-9(12(17)18-2)7-8-19-11-6-4-3-5-10(11)13(14,15)16/h3-7H,8H2,1-2H3
InChIKeyJJRCVLFDKGVYOE-UHFFFAOYSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[2-(trifluoromethyl)phenoxy]propan-2-one
CID 107507935
methyl (E)-4-(2-bromo-3-nitrophenoxy)-2-methylbut-2-enoate
CID 113497782
5-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 43793519
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445
1-[2-(trifluoromethyl)phenoxy]pentan-2-one
CID 62041643
methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
N-[2-(2-methoxyphenoxy)ethyl]-2-[2-(trifluoromethyl)phenoxy]acetamide
CID 46546443
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
dimethyl 2-[[2-(trifluoromethyl)phenyl]methylidene]propanedioate
CID 122395417
2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 65442776
ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate
CID 102349287
methyl 2-methyl-4-(4-methylsulfanylphenoxy)but-2-enoate
CID 77074671

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate (CID 77076452) is methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate is COC(=O)C(C)=CCOc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate?
The InChIKey is JJRCVLFDKGVYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-9(12(17)18-2)7-8-19-11-6-4-3-5-10(11)13(14,15)16/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate?
methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate has a molecular weight of 274.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate is sourced from PubChem (CID 77076452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).