N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide

C13H18FN3O3 — CID 81485966

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
SMILESCC(C)C(C)(CN)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3/c1-8(2)13(3,7-15)16-12(18)10-5-4-9(17(19)20)6-11(10)14/h4-6,8H,7,15H2,1-3H3,(H,16,18)
InChIKeyHKLSYUKILYHDES-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.84
Rot. Bonds5

About N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide

N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide (PubChem CID 81485966) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
PubChem CID81485966
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
SMILESCC(C)C(C)(CN)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3/c1-8(2)13(3,7-15)16-12(18)10-5-4-9(17(19)20)6-11(10)14/h4-6,8H,7,15H2,1-3H3,(H,16,18)
InChIKeyHKLSYUKILYHDES-UHFFFAOYSA-N
XLogP1.84
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.84
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 N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide 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

N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297766
N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119605451
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-methoxybenzamide;hydrochloride
CID 119607834
N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 65191293
N-(1-amino-2,3-dimethylbutan-2-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 119607906
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chloro-4-nitrophenyl)acetamide
CID 119607204
2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-4-nitrobenzamide
CID 103945514
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-bromo-4-nitrophenyl)acetamide;hydrochloride
CID 119606827
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride
CID 119606725
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316186

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide (CID 81485966) is N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide is CC(C)C(C)(CN)NC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
The InChIKey is HKLSYUKILYHDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-8(2)13(3,7-15)16-12(18)10-5-4-9(17(19)20)6-11(10)14/h4-6,8H,7,15H2,1-3H3,(H,16,18).
What are the key properties of N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide has a molecular weight of 283.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 81485966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).