N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide

C12H13F2N3O4 — CID 104583877

IUPACN-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13F2N3O4/c1-12(2,5-10(15)18)16-11(19)6-3-8(14)9(17(20)21)4-7(6)13/h3-4H,5H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyJZJWBQXNNIWMID-UHFFFAOYSA-N
MW301.25 g/mol
LogP1.26
Rot. Bonds5

About N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide

N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide (PubChem CID 104583877) 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)-2,5-difluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
PubChem CID104583877
Molecular FormulaC12H13F2N3O4
Molecular Weight301.25 g/mol
Exact Mass301.09
IUPAC NameN-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
SMILESCC(C)(CC(N)=O)NC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13F2N3O4/c1-12(2,5-10(15)18)16-11(19)6-3-8(14)9(17(20)21)4-7(6)13/h3-4H,5H2,1-2H3,(H2,15,18)(H,16,19)
InChIKeyJZJWBQXNNIWMID-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-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 104579559
3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64672093
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide
CID 106098370
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 106096207
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705350
4-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-2-fluoro-5-nitrobenzoic acid
CID 106096925
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
CID 107866615
N-(2-amino-2-oxoethyl)-N-ethyl-2,5-difluoro-4-nitrobenzamide
CID 103101728
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-hydrazinyl-2-nitrobenzamide
CID 106098487

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide?
The IUPAC name of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide (CID 104583877) is N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide.
What is the SMILES notation for N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide?
The canonical SMILES for N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide is CC(C)(CC(N)=O)NC(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide?
The InChIKey is JZJWBQXNNIWMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O4/c1-12(2,5-10(15)18)16-11(19)6-3-8(14)9(17(20)21)4-7(6)13/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)-2,5-difluoro-4-nitrobenzamide?
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-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)-2,5-difluoro-4-nitrobenzamide is sourced from PubChem (CID 104583877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).