N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide

C12H13F2N3O4 — CID 106096207

IUPACN-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H13F2N3O4/c1-12(2,5-8(15)18)16-11(19)9-6(13)3-4-7(10(9)14)17(20)21/h3-4H,5H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyWDTJDDKIFOMQHQ-UHFFFAOYSA-N
MW301.25 g/mol
LogP1.26
Rot. Bonds5

About N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide

N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide (PubChem CID 106096207) has the molecular formula C12H13F2N3O4 and a molecular weight of 301.25 g/mol. Its IUPAC name is N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
PubChem CID106096207
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H13F2N3O4/c1-12(2,5-8(15)18)16-11(19)9-6(13)3-4-7(10(9)14)17(20)21/h3-4H,5H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyWDTJDDKIFOMQHQ-UHFFFAOYSA-N
XLogP1.26
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 51.26
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'}

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Related Compounds

N-(3-amino-2,2-dimethyl-3-oxopropyl)-2,6-difluoro-3-nitrobenzamide
CID 103740040
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853
[(2,6-difluoro-3-nitrobenzoyl)amino]urea
CID 79772861
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 104579559
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104583877
N-[2-(carbamoylamino)ethyl]-2,6-difluoro-3-nitrobenzamide
CID 103740689
2,6-difluoro-3-nitrobenzamide
CID 2780101
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide
CID 106098370
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035
N-(4-aminobutyl)-2,6-difluoro-3-nitrobenzamide
CID 79773252
2,6-difluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 113252599
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide?
The IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide (CID 106096207) is N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide is CC(C)(CC(N)=O)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide?
The InChIKey is WDTJDDKIFOMQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c1-12(2,5-8(15)18)16-11(19)9-6(13)3-4-7(10(9)14)17(20)21/h3-4H,5H2,1-2H3,(H2,15,18)(H,16,19).
What are the key properties of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide?
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide has a molecular weight of 301.25 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide is sourced from PubChem (CID 106096207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).