3,4-dichloro-5-fluorobenzoic acid

C7H3Cl2FO2 — CID 50997844

IUPAC3,4-dichloro-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2FO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,(H,11,12)
InChIKeyIZIDLDWDRBWVGC-UHFFFAOYSA-N
MW209.00 g/mol
LogP2.83
Rot. Bonds1

About 3,4-dichloro-5-fluorobenzoic acid

3,4-dichloro-5-fluorobenzoic acid (PubChem CID 50997844) has the molecular formula C7H3Cl2FO2 and a molecular weight of 209.00 g/mol. Its IUPAC name is 3,4-dichloro-5-fluorobenzoic acid.

Molecular Properties

Compound Name3,4-dichloro-5-fluorobenzoic acid
PubChem CID50997844
Molecular FormulaC7H3Cl2FO2
Molecular Weight209.00 g/mol
Exact Mass207.95
IUPAC Name3,4-dichloro-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)c(Cl)c(Cl)c1
InChIInChI=1S/C7H3Cl2FO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,(H,11,12)
InChIKeyIZIDLDWDRBWVGC-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.00
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium 3,4,5-trichlorobenzoic acid
CID 155920302
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
3-chloro-5-fluoro-4-(hydroxymethyl)benzoic acid
CID 130219313
3-chloro-4-ethyl-5-fluorobenzoic acid
CID 90066927
4-chloro-3-fluorobenzoic acid
CID 2736536
3-amino-4,5-dichlorobenzoic acid;hydrochloride
CID 91812481
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656
3-fluoro-4-(2,3,4,5,6-pentachlorophenyl)benzoic acid
CID 134620174
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
3,5-difluoro-4-(2,4,5-trichloroanilino)benzoic acid
CID 63526952
3,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoic acid
CID 2380504

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-fluorobenzoic acid?
The IUPAC name of 3,4-dichloro-5-fluorobenzoic acid (CID 50997844) is 3,4-dichloro-5-fluorobenzoic acid.
What is the SMILES notation for 3,4-dichloro-5-fluorobenzoic acid?
The canonical SMILES for 3,4-dichloro-5-fluorobenzoic acid is O=C(O)c1cc(F)c(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-5-fluorobenzoic acid?
The InChIKey is IZIDLDWDRBWVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2FO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,(H,11,12).
What are the key properties of 3,4-dichloro-5-fluorobenzoic acid?
3,4-dichloro-5-fluorobenzoic acid has a molecular weight of 209.00 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-fluorobenzoic acid is sourced from PubChem (CID 50997844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).