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

C11H11F2N3O4 — CID 104705350

IUPACN-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
SMILESCC(CC(N)=O)NC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11F2N3O4/c1-5(2-10(14)17)15-11(18)6-3-8(13)9(16(19)20)4-7(6)12/h3-5H,2H2,1H3,(H2,14,17)(H,15,18)
InChIKeyOCJKKQPZMJPJCP-UHFFFAOYSA-N
MW287.22 g/mol
LogP0.87
Rot. Bonds5

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

N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide (PubChem CID 104705350) has the molecular formula C11H11F2N3O4 and a molecular weight of 287.22 g/mol. Its IUPAC name is N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
PubChem CID104705350
Molecular FormulaC11H11F2N3O4
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC NameN-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
SMILESCC(CC(N)=O)NC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H11F2N3O4/c1-5(2-10(14)17)15-11(18)6-3-8(13)9(16(19)20)4-7(6)12/h3-5H,2H2,1H3,(H2,14,17)(H,15,18)
InChIKeyOCJKKQPZMJPJCP-UHFFFAOYSA-N
XLogP0.87
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 50.87
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-(1-cyclopropylpropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699393
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699357
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104583877
2,5-difluoro-4-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 104699258
(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823054
4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636184
5-amino-N-butan-2-yl-4-fluoro-2-nitrobenzamide
CID 55043102
2,5-difluoro-N-[1-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 115766373
N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
CID 65315195
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 104699068
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide?
The IUPAC name of N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide (CID 104705350) is N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide.
What is the SMILES notation for N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide?
The canonical SMILES for N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide is CC(CC(N)=O)NC(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide?
The InChIKey is OCJKKQPZMJPJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O4/c1-5(2-10(14)17)15-11(18)6-3-8(13)9(16(19)20)4-7(6)12/h3-5H,2H2,1H3,(H2,14,17)(H,15,18).
What are the key properties of N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide?
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide has a molecular weight of 287.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide is sourced from PubChem (CID 104705350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).