5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid

C13H5Cl4FO2 — CID 105349853

IUPAC5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1-c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl4FO2/c14-8-4-9(15)11(16)12(17)10(8)6-2-1-5(18)3-7(6)13(19)20/h1-4H,(H,19,20)
InChIKeyMFTLYXMDJBQTDO-UHFFFAOYSA-N
MW353.99 g/mol
LogP5.80
Rot. Bonds2

About 5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid

5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid (PubChem CID 105349853) has the molecular formula C13H5Cl4FO2 and a molecular weight of 353.99 g/mol. Its IUPAC name is 5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid
PubChem CID105349853
Molecular FormulaC13H5Cl4FO2
Molecular Weight353.99 g/mol
Exact Mass351.90
IUPAC Name5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid
SMILESO=C(O)c1cc(F)ccc1-c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H5Cl4FO2/c14-8-4-9(15)11(16)12(17)10(8)6-2-1-5(18)3-7(6)13(19)20/h1-4H,(H,19,20)
InChIKeyMFTLYXMDJBQTDO-UHFFFAOYSA-N
XLogP5.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.99
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-5-fluorophenyl)-5-fluorobenzoic acid
CID 105395623
5-fluoro-2-(2,4,6-trifluorophenyl)benzoic acid
CID 53211223
2-(4-chlorophenyl)-5-fluorobenzoic acid
CID 39232323
3-(2,3,4,6-tetrachlorophenyl)pyridine-4-carboxylic acid
CID 105349855
5-fluoro-2-(4-fluoro-2-hydroxyphenyl)benzoic acid
CID 53225681
2,3-dichloro-5-fluorobenzoic acid
CID 19013031
2-chloro-4-fluorobenzoic acid;2-chloro-5-fluorobenzoic acid
CID 159908135
2-(3-chlorophenyl)-5-fluorobenzoic acid
CID 53211695
2-(2-chloro-5-methoxyphenyl)-5-fluorobenzoic acid
CID 53227485
2-(3-chloro-4-methoxyphenyl)-5-fluorobenzoic acid
CID 53211241
2-[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-2-hydroxyacetic acid
CID 134615427
2-(2-chloro-5-fluorophenyl)-2-oxoacetic acid
CID 117291128

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid?
The IUPAC name of 5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid (CID 105349853) is 5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid?
The canonical SMILES for 5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid is O=C(O)c1cc(F)ccc1-c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid?
The InChIKey is MFTLYXMDJBQTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl4FO2/c14-8-4-9(15)11(16)12(17)10(8)6-2-1-5(18)3-7(6)13(19)20/h1-4H,(H,19,20).
What are the key properties of 5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid?
5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid has a molecular weight of 353.99 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2,3,4,6-tetrachlorophenyl)benzoic acid is sourced from PubChem (CID 105349853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).