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

C10H9F3O3 — CID 2774387

IUPACethyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C10H9F3O3/c1-3-16-10(14)5-4-6(11)8(13)9(15-2)7(5)12/h4H,3H2,1-2H3
InChIKeyZXFYRSUEOKXKOQ-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.29
Rot. Bonds3

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

ethyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 2774387) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is ethyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID2774387
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Nameethyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C10H9F3O3/c1-3-16-10(14)5-4-6(11)8(13)9(15-2)7(5)12/h4H,3H2,1-2H3
InChIKeyZXFYRSUEOKXKOQ-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of ethyl 2,4,5-trifluoro-3-methoxybenzoate (CID 2774387) is ethyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for ethyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for ethyl 2,4,5-trifluoro-3-methoxybenzoate is CCOC(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of ethyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is ZXFYRSUEOKXKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c1-3-16-10(14)5-4-6(11)8(13)9(15-2)7(5)12/h4H,3H2,1-2H3.
What are the key properties of ethyl 2,4,5-trifluoro-3-methoxybenzoate?
ethyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 234.17 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 2774387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).