2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide

C13H18FN3O3 — CID 106548251

IUPAC2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
SMILESCCC(C)(C)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18FN3O3/c1-4-13(2,3)7-16-12(18)9-5-8(14)6-10(11(9)15)17(19)20/h5-6H,4,7,15H2,1-3H3,(H,16,18)
InChIKeyFOHRBGXMFVKYOJ-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.48
Rot. Bonds5

About 2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide

2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide (PubChem CID 106548251) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
PubChem CID106548251
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
SMILESCCC(C)(C)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18FN3O3/c1-4-13(2,3)7-16-12(18)9-5-8(14)6-10(11(9)15)17(19)20/h5-6H,4,7,15H2,1-3H3,(H,16,18)
InChIKeyFOHRBGXMFVKYOJ-UHFFFAOYSA-N
XLogP2.48
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 ≤ 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

N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088
2-amino-5-fluoro-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 103709597
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide
CID 107123097
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397
2-amino-5-fluoro-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829397
2-amino-N-(2,2-dimethylbutyl)-5-nitrobenzamide
CID 103464488
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 103877691
N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119642420
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide
CID 87044502

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide (CID 106548251) is 2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide is CCC(C)(C)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide?
The InChIKey is FOHRBGXMFVKYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-4-13(2,3)7-16-12(18)9-5-8(14)6-10(11(9)15)17(19)20/h5-6H,4,7,15H2,1-3H3,(H,16,18).
What are the key properties of 2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide?
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide has a molecular weight of 283.30 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide is sourced from PubChem (CID 106548251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).