5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid

C13H9BrClFN2O2 — CID 107618551

IUPAC5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H9BrClFN2O2/c14-8-2-1-6(3-9(8)15)18-12-5-10(16)7(13(19)20)4-11(12)17/h1-5,18H,17H2,(H,19,20)
InChIKeyBPCLFYMGRYCNPQ-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.27
Rot. Bonds3

About 5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid

5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid (PubChem CID 107618551) has the molecular formula C13H9BrClFN2O2 and a molecular weight of 359.58 g/mol. Its IUPAC name is 5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid
PubChem CID107618551
Molecular FormulaC13H9BrClFN2O2
Molecular Weight359.58 g/mol
Exact Mass357.95
IUPAC Name5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H9BrClFN2O2/c14-8-2-1-6(3-9(8)15)18-12-5-10(16)7(13(19)20)4-11(12)17/h1-5,18H,17H2,(H,19,20)
InChIKeyBPCLFYMGRYCNPQ-UHFFFAOYSA-N
XLogP4.27
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.58
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-bromo-3-chloroanilino)benzoic acid
CID 107615647
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253
5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid
CID 107591034
2-amino-5-(5-bromo-2-fluoroanilino)benzoic acid
CID 55024972
1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 107618565
2-N-(3-chloro-4-fluorophenyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66102226
1-N-(4-bromo-3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 107618576
5-amino-6-(4-bromo-3-chloroanilino)pyridine-2-carboxylic acid
CID 107615648
2-amino-5-(2,5-difluoroanilino)benzoic acid
CID 55021325
5-(2-chloroanilino)-2-fluorobenzoic acid
CID 82536969
2-amino-4-(2-chloro-5-fluoroanilino)benzoic acid
CID 107531021
4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid?
The IUPAC name of 5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid (CID 107618551) is 5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid.
What is the SMILES notation for 5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid?
The canonical SMILES for 5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid is Nc1cc(C(=O)O)c(F)cc1Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid?
The InChIKey is BPCLFYMGRYCNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O2/c14-8-2-1-6(3-9(8)15)18-12-5-10(16)7(13(19)20)4-11(12)17/h1-5,18H,17H2,(H,19,20).
What are the key properties of 5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid?
5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid has a molecular weight of 359.58 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-bromo-3-chloroanilino)-2-fluorobenzoic acid is sourced from PubChem (CID 107618551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).