ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate

C11H8F4O2 — CID 169480514

IUPACethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H8F4O2/c1-2-17-9(16)4-3-6-10(14)7(12)5-8(13)11(6)15/h3-5H,2H2,1H3
InChIKeyDVMOVMJCEBXAAB-UHFFFAOYSA-N
MW248.17 g/mol
LogP2.82
Rot. Bonds3

About ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate

ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate (PubChem CID 169480514) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
PubChem CID169480514
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Nameethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H8F4O2/c1-2-17-9(16)4-3-6-10(14)7(12)5-8(13)11(6)15/h3-5H,2H2,1H3
InChIKeyDVMOVMJCEBXAAB-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoate
CID 11608661
ethyl 3-(2,3,6-trifluorophenyl)prop-2-enoate
CID 169480214
ethyl (Z)-3-(2,3,5,6-tetrafluoro-4-methylphenyl)prop-2-enoate
CID 59021300
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 118464785
ethyl 3-(5-fluoro-4-hydroxy-2-methylphenyl)prop-2-enoate
CID 76832046
ethyl 3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoate
CID 91155486

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate (CID 169480514) is ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate is CCOC(=O)C=Cc1c(F)c(F)cc(F)c1F.
What is the InChIKey of ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
The InChIKey is DVMOVMJCEBXAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O2/c1-2-17-9(16)4-3-6-10(14)7(12)5-8(13)11(6)15/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate?
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate has a molecular weight of 248.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate is sourced from PubChem (CID 169480514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).