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

C15H14BrFN2O2 — CID 107575441

IUPAC2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid
SMILESCc1cc(Nc2ccc(F)c(N)c2C(=O)O)cc(C)c1Br
InChIInChI=1S/C15H14BrFN2O2/c1-7-5-9(6-8(2)13(7)16)19-11-4-3-10(17)14(18)12(11)15(20)21/h3-6,19H,18H2,1-2H3,(H,20,21)
InChIKeyKOGAOURHKDLNMU-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.23
Rot. Bonds3

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

2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid (PubChem CID 107575441) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is 2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid
PubChem CID107575441
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Name2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid
SMILESCc1cc(Nc2ccc(F)c(N)c2C(=O)O)cc(C)c1Br
InChIInChI=1S/C15H14BrFN2O2/c1-7-5-9(6-8(2)13(7)16)19-11-4-3-10(17)14(18)12(11)15(20)21/h3-6,19H,18H2,1-2H3,(H,20,21)
InChIKeyKOGAOURHKDLNMU-UHFFFAOYSA-N
XLogP4.23
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.23
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-4-fluoro-2-methylanilino)-3-fluorobenzoic acid
CID 107592847
2-amino-6-(5-bromo-2-fluoroanilino)-3-fluorobenzoic acid
CID 83215104
2-amino-6-(5-bromo-2,4-difluoroanilino)-3-fluorobenzoic acid
CID 102854060
2-amino-6-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 83215734
2-amino-3-fluoro-6-(4-methoxyanilino)benzoic acid
CID 83215965
2-amino-6-(2-chloro-4-methylanilino)-3-fluorobenzoic acid
CID 83215891
2-amino-3-fluoro-6-(2,4,6-trifluoroanilino)benzoic acid
CID 83207097
2-amino-6-(2-chloro-5-methylanilino)-3-fluorobenzoic acid
CID 107636111
2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid
CID 83215886
2-amino-6-(1-benzothiophen-5-ylamino)-3-fluorobenzoic acid
CID 83206087
1-N-(4-bromo-3,5-dimethylphenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 107571396
2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid
CID 83207309

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid (CID 107575441) is 2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid is Cc1cc(Nc2ccc(F)c(N)c2C(=O)O)cc(C)c1Br.
What is the InChIKey of 2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid?
The InChIKey is KOGAOURHKDLNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-7-5-9(6-8(2)13(7)16)19-11-4-3-10(17)14(18)12(11)15(20)21/h3-6,19H,18H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid?
2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid has a molecular weight of 353.19 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-bromo-3,5-dimethylanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 107575441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).