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

C13H18FN3O3 — CID 104829906

IUPAC5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
SMILESCC(NC(=O)c1cc(N)c(F)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H18FN3O3/c1-7(13(2,3)4)16-12(18)8-5-10(15)9(14)6-11(8)17(19)20/h5-7H,15H2,1-4H3,(H,16,18)
InChIKeyVFRVNOVWDMHLQA-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.48
Rot. Bonds3

About 5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide

5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide (PubChem CID 104829906) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
PubChem CID104829906
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
SMILESCC(NC(=O)c1cc(N)c(F)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C13H18FN3O3/c1-7(13(2,3)4)16-12(18)8-5-10(15)9(14)6-11(8)17(19)20/h5-7H,15H2,1-4H3,(H,16,18)
InChIKeyVFRVNOVWDMHLQA-UHFFFAOYSA-N
XLogP2.48
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.48
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'}

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Related Compounds

5-amino-N-butan-2-yl-4-fluoro-2-nitrobenzamide
CID 55043102
5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide
CID 62152144
5-amino-4-fluoro-N-hexan-3-yl-2-nitrobenzamide
CID 62161318
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
N-(3,3-dimethylbutan-2-yl)-5-hydrazinyl-2-nitrobenzamide
CID 104829982
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639
N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
CID 113235175
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926
2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104592038
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
5-amino-4-fluoro-N-(2-fluorophenyl)-2-nitrobenzamide
CID 62155395
5-amino-4-fluoro-2-nitro-N-pyridin-2-ylbenzamide
CID 62154161

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide?
The IUPAC name of 5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide (CID 104829906) is 5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide is CC(NC(=O)c1cc(N)c(F)cc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide?
The InChIKey is VFRVNOVWDMHLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-7(13(2,3)4)16-12(18)8-5-10(15)9(14)6-11(8)17(19)20/h5-7H,15H2,1-4H3,(H,16,18).
What are the key properties of 5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide?
5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide has a molecular weight of 283.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 104829906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).