3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid

C13H8BrCl2NO3 — CID 107659943

IUPAC3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H8BrCl2NO3/c14-7-4-9(16)12(5-8(7)15)20-11-2-1-6(13(18)19)3-10(11)17/h1-5H,17H2,(H,18,19)
InChIKeyFTPAUQVWXJGPPD-UHFFFAOYSA-N
MW377.02 g/mol
LogP4.83
Rot. Bonds3

About 3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid

3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid (PubChem CID 107659943) has the molecular formula C13H8BrCl2NO3 and a molecular weight of 377.02 g/mol. Its IUPAC name is 3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid
PubChem CID107659943
Molecular FormulaC13H8BrCl2NO3
Molecular Weight377.02 g/mol
Exact Mass374.91
IUPAC Name3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H8BrCl2NO3/c14-7-4-9(16)12(5-8(7)15)20-11-2-1-6(13(18)19)3-10(11)17/h1-5H,17H2,(H,18,19)
InChIKeyFTPAUQVWXJGPPD-UHFFFAOYSA-N
XLogP4.83
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.02
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid
CID 107659952
3-amino-4-(2-bromo-4-methoxyphenoxy)benzoic acid
CID 104708160
3-amino-4-(4-bromo-2-chlorophenoxy)benzamide
CID 43448570
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107661502
3-amino-4-(2,4-dichlorophenoxy)benzamide
CID 43448525
1-[3-amino-4-(2-bromo-4-chlorophenoxy)phenyl]ethanone
CID 170632658
4-amino-3-(2-chloro-4-methylphenoxy)benzoic acid
CID 82795757
3-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 60986682
methyl 5-amino-2-(4-bromo-2,5-dichlorophenoxy)benzoate
CID 107659951
3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
CID 63513310
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
CID 107654987

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid?
The IUPAC name of 3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid (CID 107659943) is 3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid is Nc1cc(C(=O)O)ccc1Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid?
The InChIKey is FTPAUQVWXJGPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2NO3/c14-7-4-9(16)12(5-8(7)15)20-11-2-1-6(13(18)19)3-10(11)17/h1-5H,17H2,(H,18,19).
What are the key properties of 3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid?
3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid has a molecular weight of 377.02 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid is sourced from PubChem (CID 107659943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).