2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate

C9H10F6O4 — CID 134932235

IUPAC2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate
SMILESCC(C)=C(OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C9H10F6O4/c1-5(2)6(19-9(13,14)15)7(16)17-3-4-18-8(10,11)12/h3-4H2,1-2H3
InChIKeyMKCZUYCBBXUNTQ-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.90
Rot. Bonds5

About 2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate

2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate (PubChem CID 134932235) has the molecular formula C9H10F6O4 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate
PubChem CID134932235
Molecular FormulaC9H10F6O4
Molecular Weight296.16 g/mol
Exact Mass296.05
IUPAC Name2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate
SMILESCC(C)=C(OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C9H10F6O4/c1-5(2)6(19-9(13,14)15)7(16)17-3-4-18-8(10,11)12/h3-4H2,1-2H3
InChIKeyMKCZUYCBBXUNTQ-UHFFFAOYSA-N
XLogP2.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
Methyl 6-(trifluoromethyl)-2,3-dihydro-1,4-dioxine-5-carboxylate
CID 10846191
2-(trifluoromethoxy)ethyl (Z)-3-methyl-2-(trifluoromethoxy)pent-2-enoate
CID 134932719
2-(trifluoromethoxy)ethyl (Z)-2-(trifluoromethoxy)but-2-enoate
CID 134996384
Ethyl 2,2-dimethyl-5-(trifluoromethyl)-1,3-dioxole-4-carboxylate
CID 134996668
diethyl (2Z,4Z)-3,4-difluoro-2,5-dimethoxyhexa-2,4-dienedioate
CID 10493997
Ethyl 4,4,4-trifluoro-2-methyl-3-[(trifluoroacetyl)oxy]but-2-enoate
CID 23271434
Ethyl 5,6-dihydro-2-trifluoromethyl-1,4-dioxin-3-carboxylate
CID 10704412
[1-(1,1,1,3,3,3-Hexafluoro-2-methylpropan-2-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,3-dimethylbut-2-enoate
CID 57811096
diethyl (E)-2-(2,2-difluoropropoxy)but-2-enedioate
CID 118048837
diethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate
CID 118048838
dimethyl (E)-2-(1,1,1-trifluoropropan-2-yloxy)but-2-enedioate
CID 118048839

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate (CID 134932235) is 2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate is CC(C)=C(OC(F)(F)F)C(=O)OCCOC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate?
The InChIKey is MKCZUYCBBXUNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O4/c1-5(2)6(19-9(13,14)15)7(16)17-3-4-18-8(10,11)12/h3-4H2,1-2H3.
What are the key properties of 2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate?
2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate has a molecular weight of 296.16 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl 3-methyl-2-(trifluoromethoxy)but-2-enoate is sourced from PubChem (CID 134932235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).