2-ethoxyethyl 3,4,5-trifluorobenzoate

C11H11F3O3 — CID 63237218

IUPAC2-ethoxyethyl 3,4,5-trifluorobenzoate
SMILESCCOCCOC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H11F3O3/c1-2-16-3-4-17-11(15)7-5-8(12)10(14)9(13)6-7/h5-6H,2-4H2,1H3
InChIKeyOACYQVCVLPAIQT-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.30
Rot. Bonds5

About 2-ethoxyethyl 3,4,5-trifluorobenzoate

2-ethoxyethyl 3,4,5-trifluorobenzoate (PubChem CID 63237218) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2-ethoxyethyl 3,4,5-trifluorobenzoate.

Molecular Properties

Compound Name2-ethoxyethyl 3,4,5-trifluorobenzoate
PubChem CID63237218
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name2-ethoxyethyl 3,4,5-trifluorobenzoate
SMILESCCOCCOC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H11F3O3/c1-2-16-3-4-17-11(15)7-5-8(12)10(14)9(13)6-7/h5-6H,2-4H2,1H3
InChIKeyOACYQVCVLPAIQT-UHFFFAOYSA-N
XLogP2.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

propyl 3,4,5-trifluorobenzoate
CID 63186256
2-ethoxyethyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65381249
2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65381654
2-ethoxyethyl 4-amino-3,5-dichlorobenzoate
CID 82706147
ethoxymethyl 3,4-difluoro-5-iodobenzoate
CID 159297177
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61314529
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 4-hydroxybenzoate
CID 86171839
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
4-[2-(2-ethoxyethoxy)-2-oxoethyl]-3,5-difluorobenzoic acid
CID 69291127

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3,4,5-trifluorobenzoate?
The IUPAC name of 2-ethoxyethyl 3,4,5-trifluorobenzoate (CID 63237218) is 2-ethoxyethyl 3,4,5-trifluorobenzoate.
What is the SMILES notation for 2-ethoxyethyl 3,4,5-trifluorobenzoate?
The canonical SMILES for 2-ethoxyethyl 3,4,5-trifluorobenzoate is CCOCCOC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 2-ethoxyethyl 3,4,5-trifluorobenzoate?
The InChIKey is OACYQVCVLPAIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-2-16-3-4-17-11(15)7-5-8(12)10(14)9(13)6-7/h5-6H,2-4H2,1H3.
What are the key properties of 2-ethoxyethyl 3,4,5-trifluorobenzoate?
2-ethoxyethyl 3,4,5-trifluorobenzoate has a molecular weight of 248.20 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3,4,5-trifluorobenzoate is sourced from PubChem (CID 63237218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).