2-ethoxyethyl 3-(trifluoromethyl)benzoate

C12H13F3O3 — CID 78788467

IUPAC2-ethoxyethyl 3-(trifluoromethyl)benzoate
SMILESCCOCCOC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3/c1-2-17-6-7-18-11(16)9-4-3-5-10(8-9)12(13,14)15/h3-5,8H,2,6-7H2,1H3
InChIKeyHWDFIBAHJDEKAX-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.90
Rot. Bonds5

About 2-ethoxyethyl 3-(trifluoromethyl)benzoate

2-ethoxyethyl 3-(trifluoromethyl)benzoate (PubChem CID 78788467) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-ethoxyethyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-(trifluoromethyl)benzoate
PubChem CID78788467
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name2-ethoxyethyl 3-(trifluoromethyl)benzoate
SMILESCCOCCOC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3/c1-2-17-6-7-18-11(16)9-4-3-5-10(8-9)12(13,14)15/h3-5,8H,2,6-7H2,1H3
InChIKeyHWDFIBAHJDEKAX-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octadecyl 3-(trifluoromethyl)benzoate
CID 605694
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073
bromo 3-(trifluoromethyl)benzoate
CID 121344380
2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-one
CID 24724049
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
2-ethoxyethyl 3,4,5-trifluorobenzoate
CID 63237218

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-(trifluoromethyl)benzoate?
The IUPAC name of 2-ethoxyethyl 3-(trifluoromethyl)benzoate (CID 78788467) is 2-ethoxyethyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-ethoxyethyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-ethoxyethyl 3-(trifluoromethyl)benzoate is CCOCCOC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-ethoxyethyl 3-(trifluoromethyl)benzoate?
The InChIKey is HWDFIBAHJDEKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-2-17-6-7-18-11(16)9-4-3-5-10(8-9)12(13,14)15/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 2-ethoxyethyl 3-(trifluoromethyl)benzoate?
2-ethoxyethyl 3-(trifluoromethyl)benzoate has a molecular weight of 262.23 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 78788467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).