2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid

C13H6BrCl2FO3 — CID 107661509

IUPAC2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H6BrCl2FO3/c14-6-4-8(16)11(5-7(6)15)20-10-3-1-2-9(17)12(10)13(18)19/h1-5H,(H,18,19)
InChIKeyZTCPZPAHLZYPLJ-UHFFFAOYSA-N
MW380.00 g/mol
LogP5.39
Rot. Bonds3

About 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid

2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid (PubChem CID 107661509) has the molecular formula C13H6BrCl2FO3 and a molecular weight of 380.00 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid
PubChem CID107661509
Molecular FormulaC13H6BrCl2FO3
Molecular Weight380.00 g/mol
Exact Mass377.89
IUPAC Name2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H6BrCl2FO3/c14-6-4-8(16)11(5-7(6)15)20-10-3-1-2-9(17)12(10)13(18)19/h1-5H,(H,18,19)
InChIKeyZTCPZPAHLZYPLJ-UHFFFAOYSA-N
XLogP5.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.00
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107661502
2-(2,4-dibromophenoxy)-6-fluorobenzoic acid
CID 79511667
(1R)-1-[2-(4-bromo-2,5-dichlorophenoxy)-6-fluorophenyl]ethanol
CID 107659058
(1S)-1-[2-(4-bromo-2,5-dichlorophenoxy)-6-fluorophenyl]ethanol
CID 107659074
2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid
CID 107659952
2-bromo-6-(3-chloro-2-fluorophenoxy)benzoic acid
CID 114888729
2-(2,5-dimethylphenoxy)-6-fluorobenzoic acid
CID 79511660
2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114888683
2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
CID 81326096
2-[(3,5-dibromo-2-pyridinyl)oxy]-6-fluorobenzoic acid
CID 107016399
2-(3,4-difluorophenoxy)-6-fluorobenzoic acid
CID 79510931
2-amino-3-fluoro-6-(2,4,5-trichlorophenoxy)benzoic acid
CID 83206717

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid?
The IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid (CID 107661509) is 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid?
The canonical SMILES for 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid?
The InChIKey is ZTCPZPAHLZYPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl2FO3/c14-6-4-8(16)11(5-7(6)15)20-10-3-1-2-9(17)12(10)13(18)19/h1-5H,(H,18,19).
What are the key properties of 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid?
2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid has a molecular weight of 380.00 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid is sourced from PubChem (CID 107661509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).