ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate

C13H13F3O4 — CID 22666446

IUPACethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate
SMILESCCOC(=O)Cc1c(F)cc(C(=O)OCC)c(F)c1F
InChIInChI=1S/C13H13F3O4/c1-3-19-10(17)6-7-9(14)5-8(12(16)11(7)15)13(18)20-4-2/h5H,3-4,6H2,1-2H3
InChIKeyHVNZXVCPORLSSE-UHFFFAOYSA-N
MW290.24 g/mol
LogP2.39
Rot. Bonds5

About ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate

ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate (PubChem CID 22666446) has the molecular formula C13H13F3O4 and a molecular weight of 290.24 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate
PubChem CID22666446
Molecular FormulaC13H13F3O4
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate
SMILESCCOC(=O)Cc1c(F)cc(C(=O)OCC)c(F)c1F
InChIInChI=1S/C13H13F3O4/c1-3-19-10(17)6-7-9(14)5-8(12(16)11(7)15)13(18)20-4-2/h5H,3-4,6H2,1-2H3
InChIKeyHVNZXVCPORLSSE-UHFFFAOYSA-N
XLogP2.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromo-2,3,6-trifluorophenyl)acetate
CID 134633247
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
CID 171020029
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate
CID 171020315
ethyl 2-(3,4-difluorothiophen-2-yl)acetate
CID 70546503
ethyl 2-(2,4-dibromo-6-fluorophenyl)acetate
CID 121228096
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
2-(4-ethoxycarbonyl-2,5-difluorophenyl)acetic acid
CID 10444484
ethyl 2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 86662985
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate (CID 22666446) is ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate is CCOC(=O)Cc1c(F)cc(C(=O)OCC)c(F)c1F.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate?
The InChIKey is HVNZXVCPORLSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O4/c1-3-19-10(17)6-7-9(14)5-8(12(16)11(7)15)13(18)20-4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate?
ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate has a molecular weight of 290.24 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate is sourced from PubChem (CID 22666446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).