ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate

C14H14F4O2S — CID 126961913

IUPACethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C14H14F4O2S/c1-3-9-13(12(19)20-4-2,21-14(16,17)18)10-5-7-11(15)8-6-10/h3,5-8H,1,4,9H2,2H3
InChIKeyMHUKOHWGBJPVAG-UHFFFAOYSA-N
MW322.32 g/mol
LogP4.41
Rot. Bonds6

About ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate

ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (PubChem CID 126961913) has the molecular formula C14H14F4O2S and a molecular weight of 322.32 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
PubChem CID126961913
Molecular FormulaC14H14F4O2S
Molecular Weight322.32 g/mol
Exact Mass322.07
IUPAC Nameethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate
SMILESC=CCC(SC(F)(F)F)(C(=O)OCC)c1ccc(F)cc1
InChIInChI=1S/C14H14F4O2S/c1-3-9-13(12(19)20-4-2,21-14(16,17)18)10-5-7-11(15)8-6-10/h3,5-8H,1,4,9H2,2H3
InChIKeyMHUKOHWGBJPVAG-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)penta-3,4-dienoate
CID 126961910
ethyl 2-(3,4-difluorophenyl)-2-methylpent-4-enoate
CID 117049214
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate
CID 117049245
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
diethyl 2-(3-bromo-5-fluorophenyl)-2-prop-2-enylpropanedioate
CID 129080436
ethyl 2-ethyl-2-phenylselanylpent-4-enoate
CID 12012723
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
CID 103974832
ethyl 2-acetyl-2-fluoropent-4-enoate
CID 15372207
ethyl (2S)-2-fluoro-2-[(R)-hydroxy-(4-methylphenyl)methyl]pent-4-enoate
CID 12014070
ethyl 2-(butan-2-ylamino)-2-(4-fluorophenyl)propanoate
CID 54907921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate (CID 126961913) is ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate is C=CCC(SC(F)(F)F)(C(=O)OCC)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
The InChIKey is MHUKOHWGBJPVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O2S/c1-3-9-13(12(19)20-4-2,21-14(16,17)18)10-5-7-11(15)8-6-10/h3,5-8H,1,4,9H2,2H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate?
ethyl 2-(4-fluorophenyl)-2-(trifluoromethylsulfanyl)pent-4-enoate has a molecular weight of 322.32 g/mol, XLogP of 4.41, 6 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)pent-4-enoate is sourced from PubChem (CID 126961913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).