3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid

C13H8BrFN2O4 — CID 82769588

IUPAC3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C13H8BrFN2O4/c14-9-3-2-8(6-10(9)15)16-11-5-7(13(18)19)1-4-12(11)17(20)21/h1-6,16H,(H,18,19)
InChIKeyQTRAARWUUDGGSL-UHFFFAOYSA-N
MW355.12 g/mol
LogP3.94
Rot. Bonds4

About 3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid

3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid (PubChem CID 82769588) has the molecular formula C13H8BrFN2O4 and a molecular weight of 355.12 g/mol. Its IUPAC name is 3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
PubChem CID82769588
Molecular FormulaC13H8BrFN2O4
Molecular Weight355.12 g/mol
Exact Mass353.97
IUPAC Name3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(Br)c(F)c2)c1
InChIInChI=1S/C13H8BrFN2O4/c14-9-3-2-8(6-10(9)15)16-11-5-7(13(18)19)1-4-12(11)17(20)21/h1-6,16H,(H,18,19)
InChIKeyQTRAARWUUDGGSL-UHFFFAOYSA-N
XLogP3.94
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.12
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
2-bromo-5-(5-fluoro-2-nitroanilino)benzoic acid
CID 115296189
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534
2-(4-bromo-3-fluoroanilino)-3-nitrobenzoic acid
CID 115932478
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
CID 155290854
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-(4-bromo-3-fluorophenoxy)-3-nitrobenzoic acid
CID 65203894
2-bromo-5-(4-fluoro-2-nitroanilino)benzoic acid
CID 115296076
3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid
CID 66088297

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid?
The IUPAC name of 3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid (CID 82769588) is 3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid?
The canonical SMILES for 3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(Nc2ccc(Br)c(F)c2)c1.
What is the InChIKey of 3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid?
The InChIKey is QTRAARWUUDGGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O4/c14-9-3-2-8(6-10(9)15)16-11-5-7(13(18)19)1-4-12(11)17(20)21/h1-6,16H,(H,18,19).
What are the key properties of 3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid?
3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid has a molecular weight of 355.12 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluoroanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 82769588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).