4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid

C13H10BrFN2O2 — CID 107602748

IUPAC4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid
SMILESNc1ccc(C(=O)O)c(Nc2c(F)cccc2Br)c1
InChIInChI=1S/C13H10BrFN2O2/c14-9-2-1-3-10(15)12(9)17-11-6-7(16)4-5-8(11)13(18)19/h1-6,17H,16H2,(H,18,19)
InChIKeyDWDNWGRNYBPVMY-UHFFFAOYSA-N
MW325.14 g/mol
LogP3.61
Rot. Bonds3

About 4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid

4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid (PubChem CID 107602748) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is 4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid
PubChem CID107602748
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Name4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid
SMILESNc1ccc(C(=O)O)c(Nc2c(F)cccc2Br)c1
InChIInChI=1S/C13H10BrFN2O2/c14-9-2-1-3-10(15)12(9)17-11-6-7(16)4-5-8(11)13(18)19/h1-6,17H,16H2,(H,18,19)
InChIKeyDWDNWGRNYBPVMY-UHFFFAOYSA-N
XLogP3.61
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 53.61
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

4-amino-2-(2-bromo-6-fluoroanilino)benzamide
CID 107596749
2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid
CID 107600924
2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide
CID 107600580
5-amino-2-(2-bromo-6-fluoroanilino)-N-methylbenzenesulfonamide
CID 107596756
5-amino-3-(2-bromo-6-fluoroanilino)-2-methylbenzenesulfonamide
CID 107596732
1-N-(2-bromo-6-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 107596688
4-bromo-2-N-(2-bromo-6-fluorophenyl)benzene-1,2-diamine
CID 107596728
4-amino-2-[(5-bromo-2-fluorobenzoyl)amino]benzoic acid
CID 63116124
4-amino-2-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674554
N-(5-amino-2-fluorophenyl)-2-bromo-6-fluorobenzamide
CID 115736640
4-amino-2-(3-bromo-5-methylanilino)benzoic acid
CID 107577656
1-N-(2-bromo-6-fluorophenyl)-2,6-dichlorobenzene-1,4-diamine
CID 107596742

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid?
The IUPAC name of 4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid (CID 107602748) is 4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid.
What is the SMILES notation for 4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid?
The canonical SMILES for 4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid is Nc1ccc(C(=O)O)c(Nc2c(F)cccc2Br)c1.
What is the InChIKey of 4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid?
The InChIKey is DWDNWGRNYBPVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c14-9-2-1-3-10(15)12(9)17-11-6-7(16)4-5-8(11)13(18)19/h1-6,17H,16H2,(H,18,19).
What are the key properties of 4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid?
4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid has a molecular weight of 325.14 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-bromo-6-fluoroanilino)benzoic acid is sourced from PubChem (CID 107602748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).