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

C9H8ClFO4 — CID 117341260

IUPAC3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
SMILESCOc1cc(Cl)c(F)c(C(=O)O)c1OC
InChIInChI=1S/C9H8ClFO4/c1-14-5-3-4(10)7(11)6(9(12)13)8(5)15-2/h3H,1-2H3,(H,12,13)
InChIKeyUBLMOSHCTQEWKM-UHFFFAOYSA-N
MW234.61 g/mol
LogP2.19
Rot. Bonds3

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

3-chloro-2-fluoro-5,6-dimethoxybenzoic acid (PubChem CID 117341260) has the molecular formula C9H8ClFO4 and a molecular weight of 234.61 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5,6-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
PubChem CID117341260
Molecular FormulaC9H8ClFO4
Molecular Weight234.61 g/mol
Exact Mass234.01
IUPAC Name3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
SMILESCOc1cc(Cl)c(F)c(C(=O)O)c1OC
InChIInChI=1S/C9H8ClFO4/c1-14-5-3-4(10)7(11)6(9(12)13)8(5)15-2/h3H,1-2H3,(H,12,13)
InChIKeyUBLMOSHCTQEWKM-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

5-chloro-2-fluoro-3,6-dimethoxybenzoic acid
CID 84797146
2-(3-chloro-2-fluoro-5,6-dimethoxyphenyl)-2-oxoacetic acid
CID 117411289
4-chloro-2-fluoro-6-methoxybenzoic acid
CID 53399475
1-(3-chloro-2-fluoro-5-hydroxy-6-methoxyphenyl)ethanone
CID 117311544
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
2,6-difluoro-3-hydroxy-5-methoxybenzoic acid
CID 18444822
2-amino-1-(2-chloro-3-fluoro-5,6-dimethoxyphenyl)ethanone
CID 84706246
2-amino-1-(2-fluoro-3,5,6-trimethoxyphenyl)ethanone
CID 117359258
2-chloro-3-fluoro-6-hydroxy-5-methoxybenzoic acid
CID 117314957
2,3,5-trichloro-6-fluorobenzoic acid
CID 142663386
6-chloro-7-fluoro-4-methoxy-1H-indole-2-carbaldehyde
CID 135333306
2-amino-1-(5-chloro-2-fluoro-6-hydroxy-3-methoxyphenyl)ethanone
CID 84796525

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-5,6-dimethoxybenzoic acid?
The IUPAC name of 3-chloro-2-fluoro-5,6-dimethoxybenzoic acid (CID 117341260) is 3-chloro-2-fluoro-5,6-dimethoxybenzoic acid.
What is the SMILES notation for 3-chloro-2-fluoro-5,6-dimethoxybenzoic acid?
The canonical SMILES for 3-chloro-2-fluoro-5,6-dimethoxybenzoic acid is COc1cc(Cl)c(F)c(C(=O)O)c1OC.
What is the InChIKey of 3-chloro-2-fluoro-5,6-dimethoxybenzoic acid?
The InChIKey is UBLMOSHCTQEWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO4/c1-14-5-3-4(10)7(11)6(9(12)13)8(5)15-2/h3H,1-2H3,(H,12,13).
What are the key properties of 3-chloro-2-fluoro-5,6-dimethoxybenzoic acid?
3-chloro-2-fluoro-5,6-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 3-chloro-2-fluoro-5,6-dimethoxybenzoic acid is sourced from PubChem (CID 117341260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).