2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide

C12H15BrFN3O3 — CID 116737298

IUPAC2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)Nc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrFN3O3/c1-6(2)15-12(18)7(3)16-10-4-8(13)9(14)5-11(10)17(19)20/h4-7,16H,1-3H3,(H,15,18)
InChIKeyKZUGTGSMNOLAHG-UHFFFAOYSA-N
MW348.17 g/mol
LogP2.82
Rot. Bonds5

About 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide

2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide (PubChem CID 116737298) has the molecular formula C12H15BrFN3O3 and a molecular weight of 348.17 g/mol. Its IUPAC name is 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide
PubChem CID116737298
Molecular FormulaC12H15BrFN3O3
Molecular Weight348.17 g/mol
Exact Mass347.03
IUPAC Name2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)Nc1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrFN3O3/c1-6(2)15-12(18)7(3)16-10-4-8(13)9(14)5-11(10)17(19)20/h4-7,16H,1-3H3,(H,15,18)
InChIKeyKZUGTGSMNOLAHG-UHFFFAOYSA-N
XLogP2.82
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 52.82
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'}

Analyze 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 116737340
5-bromo-N-but-3-en-2-yl-4-fluoro-2-nitroaniline
CID 116737336
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
N-(5-bromo-4-fluoro-2-nitrophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116739492
5-bromo-4-fluoro-2-nitro-N-[1-(oxolan-3-yl)ethyl]aniline
CID 116737369
3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350836
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
2-(2-bromo-4,6-difluoroanilino)-N-propan-2-ylpropanamide
CID 43347728
2-(4-amino-2-fluoroanilino)-N-propan-2-ylpropanamide
CID 113406564
4-bromo-N-(1-cyclopropylethyl)-5-fluoro-2-nitroaniline
CID 66111831
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
5-bromo-N-(1-cyclohexylpropyl)-4-fluoro-2-nitroaniline
CID 116737111

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide?
The IUPAC name of 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide (CID 116737298) is 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide?
The canonical SMILES for 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)Nc1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide?
The InChIKey is KZUGTGSMNOLAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3O3/c1-6(2)15-12(18)7(3)16-10-4-8(13)9(14)5-11(10)17(19)20/h4-7,16H,1-3H3,(H,15,18).
What are the key properties of 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide?
2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide has a molecular weight of 348.17 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-fluoro-2-nitroanilino)-N-propan-2-ylpropanamide is sourced from PubChem (CID 116737298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).