2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid

C13H8BrF3N2O2 — CID 102854060

IUPAC2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Nc2cc(Br)c(F)cc2F)c1C(=O)O
InChIInChI=1S/C13H8BrF3N2O2/c14-5-3-10(8(17)4-7(5)16)19-9-2-1-6(15)12(18)11(9)13(20)21/h1-4,19H,18H2,(H,20,21)
InChIKeyNYDJBJMQHRCECU-UHFFFAOYSA-N
MW361.12 g/mol
LogP3.89
Rot. Bonds3

About 2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid

2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid (PubChem CID 102854060) has the molecular formula C13H8BrF3N2O2 and a molecular weight of 361.12 g/mol. Its IUPAC name is 2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid
PubChem CID102854060
Molecular FormulaC13H8BrF3N2O2
Molecular Weight361.12 g/mol
Exact Mass359.97
IUPAC Name2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Nc2cc(Br)c(F)cc2F)c1C(=O)O
InChIInChI=1S/C13H8BrF3N2O2/c14-5-3-10(8(17)4-7(5)16)19-9-2-1-6(15)12(18)11(9)13(20)21/h1-4,19H,18H2,(H,20,21)
InChIKeyNYDJBJMQHRCECU-UHFFFAOYSA-N
XLogP3.89
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 53.89
H-Bond Donors ≤ 53
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-6-(5-bromo-4-fluoro-2-methylanilino)-3-fluorobenzoic acid
CID 107592847
2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid
CID 83215104
2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid
CID 83207097
2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid
CID 107575441
2-amino-6-(2-chloro-4-methylanilino)-3-fluorobenzoic acid
CID 83215891
5-amino-2-(5-bromo-2,4-difluoroanilino)benzamide
CID 102854796
2-amino-6-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 83215734
2-amino-6-(2-chloro-5-methylanilino)-3-fluorobenzoic acid
CID 107636111
2-amino-6-(3-chloro-2-fluoroanilino)-3-fluorobenzoic acid
CID 83214767
2-amino-3-fluoro-6-(4-methoxyanilino)benzoic acid
CID 83215965
methyl 2-amino-3-(5-bromo-2,4-difluoroanilino)benzoate
CID 102854793
2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid
CID 83215886

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid (CID 102854060) is 2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid is Nc1c(F)ccc(Nc2cc(Br)c(F)cc2F)c1C(=O)O.
What is the InChIKey of 2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid?
The InChIKey is NYDJBJMQHRCECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2O2/c14-5-3-10(8(17)4-7(5)16)19-9-2-1-6(15)12(18)11(9)13(20)21/h1-4,19H,18H2,(H,20,21).
What are the key properties of 2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid?
2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid has a molecular weight of 361.12 g/mol, XLogP of 3.89, 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-2,4-difluoroanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 102854060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).