5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid

C13H9BrClFN2O2 — CID 107193652

IUPAC5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid
SMILESNc1cc(Cl)c(Nc2ccc(F)cc2Br)c(C(=O)O)c1
InChIInChI=1S/C13H9BrClFN2O2/c14-9-3-6(16)1-2-11(9)18-12-8(13(19)20)4-7(17)5-10(12)15/h1-5,18H,17H2,(H,19,20)
InChIKeyGRBXGPWTDQIKGU-UHFFFAOYSA-N
MW359.58 g/mol
LogP4.27
Rot. Bonds3

About 5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid

5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid (PubChem CID 107193652) has the molecular formula C13H9BrClFN2O2 and a molecular weight of 359.58 g/mol. Its IUPAC name is 5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid.

Molecular Properties

Compound Name5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid
PubChem CID107193652
Molecular FormulaC13H9BrClFN2O2
Molecular Weight359.58 g/mol
Exact Mass357.95
IUPAC Name5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid
SMILESNc1cc(Cl)c(Nc2ccc(F)cc2Br)c(C(=O)O)c1
InChIInChI=1S/C13H9BrClFN2O2/c14-9-3-6(16)1-2-11(9)18-12-8(13(19)20)4-7(17)5-10(12)15/h1-5,18H,17H2,(H,19,20)
InChIKeyGRBXGPWTDQIKGU-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

5-amino-3-chloro-2-(5-fluoro-2-methylanilino)benzoic acid
CID 107193296
5-amino-3-chloro-2-(2,5-dibromoanilino)benzoic acid
CID 107194856
5-amino-3-chloro-2-(2-chloro-4-fluoroanilino)benzamide
CID 107192270
5-amino-3-chloro-2-(2,3,5-trifluoroanilino)benzoic acid
CID 107195694
5-amino-2-(2-bromo-4-chloroanilino)-3-chlorobenzamide
CID 107196396
5-amino-3-chloro-2-(4-fluoro-2-methylanilino)benzamide
CID 107193351
5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoic acid
CID 107194297
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzoic acid
CID 63537645
5-amino-2-(3-bromo-4-methylanilino)-3-chlorobenzoic acid
CID 107195858
5-amino-2-(4-bromo-2,3-dichloroanilino)-3-chlorobenzamide
CID 107792965
methyl 5-amino-3-chloro-2-(2,5-difluoroanilino)benzoate
CID 107192840
6-(2-bromo-4-fluoroanilino)-3-chloropyridine-2-carboxylic acid
CID 28939546

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid?
The IUPAC name of 5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid (CID 107193652) is 5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid.
What is the SMILES notation for 5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid?
The canonical SMILES for 5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid is Nc1cc(Cl)c(Nc2ccc(F)cc2Br)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid?
The InChIKey is GRBXGPWTDQIKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFN2O2/c14-9-3-6(16)1-2-11(9)18-12-8(13(19)20)4-7(17)5-10(12)15/h1-5,18H,17H2,(H,19,20).
What are the key properties of 5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid?
5-amino-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic 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-2-(2-bromo-4-fluoroanilino)-3-chlorobenzoic acid is sourced from PubChem (CID 107193652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).