ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate

C14H12F4O2S — CID 126961910

IUPACethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
SMILESC=C=CC(SC(F)(F)F)(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C14H12F4O2S/c1-3-9-13(12(19)20-4-2,21-14(16,17)18)10-5-7-11(15)8-6-10/h5-9H,1,4H2,2H3
InChIKeyODWWAKJEQNYZJI-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.18
Rot. Bonds5

About ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate

ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate (PubChem CID 126961910) has the molecular formula C14H12F4O2S and a molecular weight of 320.31 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
PubChem CID126961910
Molecular FormulaC14H12F4O2S
Molecular Weight320.31 g/mol
Exact Mass320.05
IUPAC Nameethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
SMILESC=C=CC(SC(F)(F)F)(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C14H12F4O2S/c1-3-9-13(12(19)20-4-2,21-14(16,17)18)10-5-7-11(15)8-6-10/h5-9H,1,4H2,2H3
InChIKeyODWWAKJEQNYZJI-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
CID 126961913
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
CID 103974832
ethyl 2-(4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997637
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233
ethyl (Z)-4-bromo-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
CID 125477866
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpentanoic acid
CID 103974807
ethyl 2-(4-fluorophenyl)-2-(propan-2-ylamino)butanoate
CID 60786506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate (CID 126961910) is ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate is C=C=CC(SC(F)(F)F)(C(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
The InChIKey is ODWWAKJEQNYZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4O2S/c1-3-9-13(12(19)20-4-2,21-14(16,17)18)10-5-7-11(15)8-6-10/h5-9H,1,4H2,2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate?
ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate has a molecular weight of 320.31 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate is sourced from PubChem (CID 126961910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).