ethyl 2,3,5-trifluoro-6-hydroxybenzoate

C9H7F3O3 — CID 131479608

IUPACethyl 2,3,5-trifluoro-6-hydroxybenzoate
SMILESCCOC(=O)c1c(O)c(F)cc(F)c1F
InChIInChI=1S/C9H7F3O3/c1-2-15-9(14)6-7(12)4(10)3-5(11)8(6)13/h3,13H,2H2,1H3
InChIKeyRRDJIQDWTXIGRZ-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.99
Rot. Bonds2

About ethyl 2,3,5-trifluoro-6-hydroxybenzoate

ethyl 2,3,5-trifluoro-6-hydroxybenzoate (PubChem CID 131479608) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is ethyl 2,3,5-trifluoro-6-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 2,3,5-trifluoro-6-hydroxybenzoate
PubChem CID131479608
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Nameethyl 2,3,5-trifluoro-6-hydroxybenzoate
SMILESCCOC(=O)c1c(O)c(F)cc(F)c1F
InChIInChI=1S/C9H7F3O3/c1-2-15-9(14)6-7(12)4(10)3-5(11)8(6)13/h3,13H,2H2,1H3
InChIKeyRRDJIQDWTXIGRZ-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 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2,3,5-trifluoro-4-hydroxybenzoate
CID 46311393
ethyl 2,4,6-trifluoro-3-nitrosobenzoate
CID 88859746
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
2,3,5-trifluoro-6-hydroxybenzoic acid
CID 84820872
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 86662985
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-2-oxoacetate
CID 117404166

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5-trifluoro-6-hydroxybenzoate?
The IUPAC name of ethyl 2,3,5-trifluoro-6-hydroxybenzoate (CID 131479608) is ethyl 2,3,5-trifluoro-6-hydroxybenzoate.
What is the SMILES notation for ethyl 2,3,5-trifluoro-6-hydroxybenzoate?
The canonical SMILES for ethyl 2,3,5-trifluoro-6-hydroxybenzoate is CCOC(=O)c1c(O)c(F)cc(F)c1F.
What is the InChIKey of ethyl 2,3,5-trifluoro-6-hydroxybenzoate?
The InChIKey is RRDJIQDWTXIGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-2-15-9(14)6-7(12)4(10)3-5(11)8(6)13/h3,13H,2H2,1H3.
What are the key properties of ethyl 2,3,5-trifluoro-6-hydroxybenzoate?
ethyl 2,3,5-trifluoro-6-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-6-hydroxybenzoate is sourced from PubChem (CID 131479608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).