2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate

C12H13F3O4 — CID 91730303

IUPAC2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCOCCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C12H13F3O4/c1-3-18-4-5-19-12(16)7-6-8(13)10(15)11(17-2)9(7)14/h6H,3-5H2,1-2H3
InChIKeyVQGURCZJKPNDSE-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.31
Rot. Bonds6

About 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate

2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730303) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730303
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCOCCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C12H13F3O4/c1-3-18-4-5-19-12(16)7-6-8(13)10(15)11(17-2)9(7)14/h6H,3-5H2,1-2H3
InChIKeyVQGURCZJKPNDSE-UHFFFAOYSA-N
XLogP2.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methoxybenzoic Acid
CID 11461
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
Benzoic acid, 3,4-dimethoxy-, ethyl ester
CID 77546
3-Isopropoxybenzoic acid
CID 586709
3-(Heptyloxy)benzoic acid
CID 14368760
Methyl 3,5-Dimethoxybenzoate
CID 75074
2,4,5-Trifluoro-3-methoxybenzoic acid
CID 2733970
3-(Carboxymethoxy)benzoic acid
CID 12840089
3-(Trifluoromethoxy)benzoic acid
CID 66096
3-Acetoxybenzoic acid
CID 238669
3-(2-Hydroxyethoxy)benzoic acid
CID 283048

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate (CID 91730303) is 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate is CCOCCOC(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is VQGURCZJKPNDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-3-18-4-5-19-12(16)7-6-8(13)10(15)11(17-2)9(7)14/h6H,3-5H2,1-2H3.
What are the key properties of 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate?
2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 278.23 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).