5-chloro-2-fluoro-3,6-dimethoxybenzoic acid

C9H8ClFO4 — CID 84797146

IUPAC5-chloro-2-fluoro-3,6-dimethoxybenzoic acid
SMILESCOc1cc(Cl)c(OC)c(C(=O)O)c1F
InChIInChI=1S/C9H8ClFO4/c1-14-5-3-4(10)8(15-2)6(7(5)11)9(12)13/h3H,1-2H3,(H,12,13)
InChIKeyIPVYWNJYUCZUHJ-UHFFFAOYSA-N
MW234.61 g/mol
LogP2.19
Rot. Bonds3

About 5-chloro-2-fluoro-3,6-dimethoxybenzoic acid

5-chloro-2-fluoro-3,6-dimethoxybenzoic acid (PubChem CID 84797146) has the molecular formula C9H8ClFO4 and a molecular weight of 234.61 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-chloro-2-fluoro-3,6-dimethoxybenzoic acid
PubChem CID84797146
Molecular FormulaC9H8ClFO4
Molecular Weight234.61 g/mol
Exact Mass234.01
IUPAC Name5-chloro-2-fluoro-3,6-dimethoxybenzoic acid
SMILESCOc1cc(Cl)c(OC)c(C(=O)O)c1F
InChIInChI=1S/C9H8ClFO4/c1-14-5-3-4(10)8(15-2)6(7(5)11)9(12)13/h3H,1-2H3,(H,12,13)
InChIKeyIPVYWNJYUCZUHJ-UHFFFAOYSA-N
XLogP2.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.61
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
CID 117341260
2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid
CID 117411289
2,6-difluoro-3-hydroxy-5-methoxybenzoic acid
CID 18444822
2-chloro-6-fluoro-5-methoxy-3-methylaniline;2-chloro-6-fluoro-5-methoxy-3-methylbenzoic acid
CID 157165383
carbonic acid;3,6-dichloro-2-methoxybenzoic acid
CID 175112629
4-chloro-2-fluoro-6-methoxybenzoic acid
CID 53399475
2-amino-1-(5-chloro-2-fluoro-6-hydroxy-3-methoxyphenyl)ethanone
CID 84796525
3-(4-carboxybutoxy)-2,5-dichloro-6-methoxybenzoic acid
CID 169494447
2-(5-chloro-2-fluoro-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84797143
6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
CID 171787802
2-chloro-3-fluoro-6-hydroxy-5-methoxybenzoic acid
CID 117314957
2-amino-1-(2-fluoro-3,5,6-trimethoxyphenyl)ethanone
CID 117359258

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3,6-dimethoxybenzoic acid?
The IUPAC name of 5-chloro-2-fluoro-3,6-dimethoxybenzoic acid (CID 84797146) is 5-chloro-2-fluoro-3,6-dimethoxybenzoic acid.
What is the SMILES notation for 5-chloro-2-fluoro-3,6-dimethoxybenzoic acid?
The canonical SMILES for 5-chloro-2-fluoro-3,6-dimethoxybenzoic acid is COc1cc(Cl)c(OC)c(C(=O)O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3,6-dimethoxybenzoic acid?
The InChIKey is IPVYWNJYUCZUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4/c1-14-5-3-4(10)8(15-2)6(7(5)11)9(12)13/h3H,1-2H3,(H,12,13).
What are the key properties of 5-chloro-2-fluoro-3,6-dimethoxybenzoic acid?
5-chloro-2-fluoro-3,6-dimethoxybenzoic acid has a molecular weight of 234.61 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3,6-dimethoxybenzoic acid is sourced from PubChem (CID 84797146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).