5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide

C12H16FN3O3 — CID 62152144

IUPAC5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-3-4-7(2)15-12(17)8-5-10(14)9(13)6-11(8)16(18)19/h5-7H,3-4,14H2,1-2H3,(H,15,17)
InChIKeyZOCNLBWTGARFSK-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.23
Rot. Bonds5

About 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide

5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide (PubChem CID 62152144) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide
PubChem CID62152144
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide
SMILESCCCC(C)NC(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-3-4-7(2)15-12(17)8-5-10(14)9(13)6-11(8)16(18)19/h5-7H,3-4,14H2,1-2H3,(H,15,17)
InChIKeyZOCNLBWTGARFSK-UHFFFAOYSA-N
XLogP2.23
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide 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

5-amino-N-butan-2-yl-4-fluoro-2-nitrobenzamide
CID 55043102
5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide
CID 62161318
5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 104829906
N-butan-2-yl-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62236101
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636184
5-amino-2,4-difluoro-N-heptan-2-ylbenzamide
CID 61094469
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705350
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
CID 106354586

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide?
The IUPAC name of 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide (CID 62152144) is 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide.
What is the SMILES notation for 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide?
The canonical SMILES for 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide is CCCC(C)NC(=O)c1cc(N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide?
The InChIKey is ZOCNLBWTGARFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-3-4-7(2)15-12(17)8-5-10(14)9(13)6-11(8)16(18)19/h5-7H,3-4,14H2,1-2H3,(H,15,17).
What are the key properties of 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide?
5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide has a molecular weight of 269.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide is sourced from PubChem (CID 62152144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).