2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid

C13H9BrF2N2O2 — CID 83215104

IUPAC2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Nc2cc(Br)ccc2F)c1C(=O)O
InChIInChI=1S/C13H9BrF2N2O2/c14-6-1-2-7(15)10(5-6)18-9-4-3-8(16)12(17)11(9)13(19)20/h1-5,18H,17H2,(H,19,20)
InChIKeyRCPHHCIIJZDFEA-UHFFFAOYSA-N
MW343.13 g/mol
LogP3.75
Rot. Bonds3

About 2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid

2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid (PubChem CID 83215104) has the molecular formula C13H9BrF2N2O2 and a molecular weight of 343.13 g/mol. Its IUPAC name is 2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid
PubChem CID83215104
Molecular FormulaC13H9BrF2N2O2
Molecular Weight343.13 g/mol
Exact Mass341.98
IUPAC Name2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Nc2cc(Br)ccc2F)c1C(=O)O
InChIInChI=1S/C13H9BrF2N2O2/c14-6-1-2-7(15)10(5-6)18-9-4-3-8(16)12(17)11(9)13(19)20/h1-5,18H,17H2,(H,19,20)
InChIKeyRCPHHCIIJZDFEA-UHFFFAOYSA-N
XLogP3.75
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 53.75
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

2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid
CID 102854060
5-amino-2-(5-bromo-2-fluoroanilino)benzoic acid
CID 54888186
2-amino-6-(5-bromo-4-fluoro-2-methylanilino)-3-fluorobenzoic acid
CID 107592847
2-amino-3-(5-bromo-2-fluoroanilino)benzoic acid
CID 113332604
2-amino-6-(2-chloro-4-methylanilino)-3-fluorobenzoic acid
CID 83215891
2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid
CID 107575441
2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid
CID 83207097
2-amino-5-(5-bromo-2-fluoroanilino)benzoic acid
CID 55024972
2-amino-6-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 83215734
2-amino-6-(2-chloro-5-methylanilino)-3-fluorobenzoic acid
CID 107636111
4-bromo-2-N-(5-bromo-2-fluorophenyl)benzene-1,2-diamine
CID 65343677
2-amino-3-fluoro-6-(4-methoxyanilino)benzoic acid
CID 83215965

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid (CID 83215104) is 2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid is Nc1c(F)ccc(Nc2cc(Br)ccc2F)c1C(=O)O.
What is the InChIKey of 2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid?
The InChIKey is RCPHHCIIJZDFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O2/c14-6-1-2-7(15)10(5-6)18-9-4-3-8(16)12(17)11(9)13(19)20/h1-5,18H,17H2,(H,19,20).
What are the key properties of 2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid?
2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid has a molecular weight of 343.13 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 83215104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).