2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate

C12H10F6O5 — CID 134933412

IUPAC2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate
SMILESC/C(=C(/OC(F)(F)F)C(=O)OCCOC(F)(F)F)c1ccco1
InChIInChI=1S/C12H10F6O5/c1-7(8-3-2-4-20-8)9(23-12(16,17)18)10(19)21-5-6-22-11(13,14)15/h2-4H,5-6H2,1H3/b9-7-
InChIKeyOUBNIGRERXJOHE-CLFYSBASSA-N
MW348.20 g/mol
LogP3.63
Rot. Bonds6

About 2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate

2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate (PubChem CID 134933412) has the molecular formula C12H10F6O5 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate
PubChem CID134933412
Molecular FormulaC12H10F6O5
Molecular Weight348.20 g/mol
Exact Mass348.04
IUPAC Name2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate
SMILESC/C(=C(/OC(F)(F)F)C(=O)OCCOC(F)(F)F)c1ccco1
InChIInChI=1S/C12H10F6O5/c1-7(8-3-2-4-20-8)9(23-12(16,17)18)10(19)21-5-6-22-11(13,14)15/h2-4H,5-6H2,1H3/b9-7-
InChIKeyOUBNIGRERXJOHE-CLFYSBASSA-N
XLogP3.63
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
CID 14249560
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
tert-butyl 2-(furan-2-yl)-2-oxoacetate
CID 13187906
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate
CID 47079536
1-(furan-2-yl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60892744
diethyl 2-amino-2-(furan-2-carbonyl)propanedioate
CID 174833860
4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
CID 102033516
(2Z)-2-(furan-2-yl)-2-methoxyiminoacetamide
CID 19883955
furan-2-carboxylic acid;methanamine
CID 82372767
bromomethyl furan-2-carboxylate
CID 54363056
(furan-2-carbonylamino) 2,2,2-trifluoroacetate
CID 141040971

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate (CID 134933412) is 2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate is C/C(=C(/OC(F)(F)F)C(=O)OCCOC(F)(F)F)c1ccco1.
What is the InChIKey of 2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate?
The InChIKey is OUBNIGRERXJOHE-CLFYSBASSA-N. The full InChI is InChI=1S/C12H10F6O5/c1-7(8-3-2-4-20-8)9(23-12(16,17)18)10(19)21-5-6-22-11(13,14)15/h2-4H,5-6H2,1H3/b9-7-.
What are the key properties of 2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate?
2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate has a molecular weight of 348.20 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl (Z)-3-(furan-2-yl)-2-(trifluoromethoxy)but-2-enoate is sourced from PubChem (CID 134933412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).