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

C9H7F3O3 — CID 46311393

IUPACethyl 2,3,5-trifluoro-4-hydroxybenzoate
SMILESCCOC(=O)c1cc(F)c(O)c(F)c1F
InChIInChI=1S/C9H7F3O3/c1-2-15-9(14)4-3-5(10)8(13)7(12)6(4)11/h3,13H,2H2,1H3
InChIKeyVDIUATOCPYUEQQ-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.99
Rot. Bonds2

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

ethyl 2,3,5-trifluoro-4-hydroxybenzoate (PubChem CID 46311393) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is ethyl 2,3,5-trifluoro-4-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 2,3,5-trifluoro-4-hydroxybenzoate
PubChem CID46311393
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Nameethyl 2,3,5-trifluoro-4-hydroxybenzoate
SMILESCCOC(=O)c1cc(F)c(O)c(F)c1F
InChIInChI=1S/C9H7F3O3/c1-2-15-9(14)4-3-5(10)8(13)7(12)6(4)11/h3,13H,2H2,1H3
InChIKeyVDIUATOCPYUEQQ-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 4-(2-ethoxy-2-oxoethyl)-2,3,5-trifluorobenzoate
CID 22666446
ethyl 2,3,5-trifluoro-6-hydroxybenzoate
CID 131479608
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 5-fluoro-2-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 135741598
ethyl 2,3,5-trihydroxybenzoate
CID 139843169
2-(4-ethoxycarbonyl-2,5-difluorophenyl)acetic acid
CID 10444484
ethyl 2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 86662985
ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
CID 121456257

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5-trifluoro-4-hydroxybenzoate?
The IUPAC name of ethyl 2,3,5-trifluoro-4-hydroxybenzoate (CID 46311393) is ethyl 2,3,5-trifluoro-4-hydroxybenzoate.
What is the SMILES notation for ethyl 2,3,5-trifluoro-4-hydroxybenzoate?
The canonical SMILES for ethyl 2,3,5-trifluoro-4-hydroxybenzoate is CCOC(=O)c1cc(F)c(O)c(F)c1F.
What is the InChIKey of ethyl 2,3,5-trifluoro-4-hydroxybenzoate?
The InChIKey is VDIUATOCPYUEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-2-15-9(14)4-3-5(10)8(13)7(12)6(4)11/h3,13H,2H2,1H3.
What are the key properties of ethyl 2,3,5-trifluoro-4-hydroxybenzoate?
ethyl 2,3,5-trifluoro-4-hydroxybenzoate has a molecular weight of 220.15 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,5-trifluoro-4-hydroxybenzoate is sourced from PubChem (CID 46311393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).