ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate

C13H12F4O2S — CID 66982684

IUPACethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C(F)=C\Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C13H12F4O2S/c1-2-19-12(18)11(14)7-6-9-4-3-5-10(8-9)20-13(15,16)17/h3-5,7-8H,2,6H2,1H3/b11-7+
InChIKeyUHIBFCHAAUQKFV-YRNVUSSQSA-N
MW308.30 g/mol
LogP4.26
Rot. Bonds5

About ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate

ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate (PubChem CID 66982684) has the molecular formula C13H12F4O2S and a molecular weight of 308.30 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate
PubChem CID66982684
Molecular FormulaC13H12F4O2S
Molecular Weight308.30 g/mol
Exact Mass308.05
IUPAC Nameethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C(F)=C\Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C13H12F4O2S/c1-2-19-12(18)11(14)7-6-9-4-3-5-10(8-9)20-13(15,16)17/h3-5,7-8H,2,6H2,1H3/b11-7+
InChIKeyUHIBFCHAAUQKFV-YRNVUSSQSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.26
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

ethyl 2-fluoro-4-(3-methylphenyl)but-2-enoate
CID 66983006
ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate
CID 66983020
ethyl 3-[[3-(trifluoromethylsulfanyl)phenyl]methoxycarbonylimino]butanoate
CID 57261281
[3-(trifluoromethylsulfanyl)phenyl]methyl formate
CID 87119483
ethyl 2-fluoro-4-(2-methoxyphenyl)but-2-enoate
CID 66983148
1-[3-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 21325272
ethyl (Z)-2-fluoro-3-(3-fluorophenyl)prop-2-enoate
CID 641319
ethyl 5-[[3-(trifluoromethylsulfanyl)phenoxy]methyl]-1,2-oxazole-3-carboxylate
CID 90325851
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
2,2-dimethyl-5-[[[(Z)-1-(2-methylidenehydrazinyl)-3-[3-(trifluoromethylsulfanyl)phenyl]prop-1-enyl]amino]methylidene]-1,3-dioxane-4,6-dione
CID 145074126
ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
CID 168950734
2-[methyl-[[3-(trifluoromethylsulfanyl)phenyl]methyl]amino]propan-1-ol
CID 110027624

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate (CID 66982684) is ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate is CCOC(=O)/C(F)=C\Cc1cccc(SC(F)(F)F)c1.
What is the InChIKey of ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate?
The InChIKey is UHIBFCHAAUQKFV-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H12F4O2S/c1-2-19-12(18)11(14)7-6-9-4-3-5-10(8-9)20-13(15,16)17/h3-5,7-8H,2,6H2,1H3/b11-7+.
What are the key properties of ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate?
ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate has a molecular weight of 308.30 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-4-[3-(trifluoromethylsulfanyl)phenyl]but-2-enoate is sourced from PubChem (CID 66982684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).