2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid

C13H7BrCl2FNO2 — CID 107791147

IUPAC2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H7BrCl2FNO2/c14-7-4-5-9(11(16)10(7)15)18-12-6(13(19)20)2-1-3-8(12)17/h1-5,18H,(H,19,20)
InChIKeyUEHPZPANRQPDAC-UHFFFAOYSA-N
MW379.01 g/mol
LogP5.34
Rot. Bonds3

About 2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid

2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid (PubChem CID 107791147) has the molecular formula C13H7BrCl2FNO2 and a molecular weight of 379.01 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid
PubChem CID107791147
Molecular FormulaC13H7BrCl2FNO2
Molecular Weight379.01 g/mol
Exact Mass376.90
IUPAC Name2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H7BrCl2FNO2/c14-7-4-5-9(11(16)10(7)15)18-12-6(13(19)20)2-1-3-8(12)17/h1-5,18H,(H,19,20)
InChIKeyUEHPZPANRQPDAC-UHFFFAOYSA-N
XLogP5.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.01
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(4-bromo-2,3-dichloroanilino)benzoic acid
CID 107792961
2-(chloroamino)-3-fluorobenzoic acid
CID 139823776
3-fluoro-2-(4-fluoro-2-iodoanilino)benzoic acid
CID 79766985
3-fluoro-2-(2,3,5-trifluoroanilino)benzoic acid
CID 63538858
2-(5-acetyl-2-chloroanilino)-3-fluorobenzoic acid
CID 110453077
3-bromo-N-(4-bromo-2,3-dichlorophenyl)-2-fluorobenzamide
CID 107953841
2-(2-chloro-6-methylanilino)-3-fluorobenzoic acid
CID 66257062
2-(4-bromo-2,3-dichloroanilino)-5-methylbenzoic acid
CID 107791139
3-fluoro-2-(hydroxyamino)benzoic acid
CID 82863522
2-(2,5-dimethylanilino)-3-fluorobenzoic acid
CID 63538460
3-fluoro-2-hydrazinylbenzoic acid
CID 82007573
2-[(2,3-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 81497353

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid?
The IUPAC name of 2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid (CID 107791147) is 2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid?
The canonical SMILES for 2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid?
The InChIKey is UEHPZPANRQPDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2FNO2/c14-7-4-5-9(11(16)10(7)15)18-12-6(13(19)20)2-1-3-8(12)17/h1-5,18H,(H,19,20).
What are the key properties of 2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid?
2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid has a molecular weight of 379.01 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dichloroanilino)-3-fluorobenzoic acid is sourced from PubChem (CID 107791147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).