3-ethoxy-2,4,5-trifluorobenzoic acid

C9H7F3O3 — CID 10632694

IUPAC3-ethoxy-2,4,5-trifluorobenzoic acid
SMILESCCOc1c(F)c(F)cc(C(=O)O)c1F
InChIInChI=1S/C9H7F3O3/c1-2-15-8-6(11)4(9(13)14)3-5(10)7(8)12/h3H,2H2,1H3,(H,13,14)
InChIKeyHXAPHOPNZQFBEJ-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.20
Rot. Bonds3

About 3-ethoxy-2,4,5-trifluorobenzoic acid

3-ethoxy-2,4,5-trifluorobenzoic acid (PubChem CID 10632694) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-ethoxy-2,4,5-trifluorobenzoic acid.

Molecular Properties

Compound Name3-ethoxy-2,4,5-trifluorobenzoic acid
PubChem CID10632694
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name3-ethoxy-2,4,5-trifluorobenzoic acid
SMILESCCOc1c(F)c(F)cc(C(=O)O)c1F
InChIInChI=1S/C9H7F3O3/c1-2-15-8-6(11)4(9(13)14)3-5(10)7(8)12/h3H,2H2,1H3,(H,13,14)
InChIKeyHXAPHOPNZQFBEJ-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethoxy-2,4,5-trifluorobenzoic acid 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

4-hydroxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
CID 87347461
2,4,5-trifluoro-3-(fluoromethoxy)benzamide
CID 86588500
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
4-methylsulfonyloxybut-2-ynyl 3-ethoxy-2,4,5-trifluorobenzoate
CID 141254579
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
3,4,5,7,8-pentafluoronaphthalene-2-carboxylic acid
CID 100982612
ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid
CID 87347441
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid
CID 171002908
2,4,5-trifluoro-3-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
CID 139617721

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,4,5-trifluorobenzoic acid?
The IUPAC name of 3-ethoxy-2,4,5-trifluorobenzoic acid (CID 10632694) is 3-ethoxy-2,4,5-trifluorobenzoic acid.
What is the SMILES notation for 3-ethoxy-2,4,5-trifluorobenzoic acid?
The canonical SMILES for 3-ethoxy-2,4,5-trifluorobenzoic acid is CCOc1c(F)c(F)cc(C(=O)O)c1F.
What is the InChIKey of 3-ethoxy-2,4,5-trifluorobenzoic acid?
The InChIKey is HXAPHOPNZQFBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-2-15-8-6(11)4(9(13)14)3-5(10)7(8)12/h3H,2H2,1H3,(H,13,14).
What are the key properties of 3-ethoxy-2,4,5-trifluorobenzoic acid?
3-ethoxy-2,4,5-trifluorobenzoic acid has a molecular weight of 220.15 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,4,5-trifluorobenzoic acid is sourced from PubChem (CID 10632694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).