4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide

C12H12F2N2O4 — CID 64996647

IUPAC4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
SMILESCC(C)C(=O)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F2N2O4/c1-6(2)11(17)5-15-12(18)7-3-8(13)9(14)4-10(7)16(19)20/h3-4,6H,5H2,1-2H3,(H,15,18)
InChIKeyTWFDSZXXRNRENV-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.83
Rot. Bonds5

About 4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide

4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide (PubChem CID 64996647) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
PubChem CID64996647
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
SMILESCC(C)C(=O)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12F2N2O4/c1-6(2)11(17)5-15-12(18)7-3-8(13)9(14)4-10(7)16(19)20/h3-4,6H,5H2,1-2H3,(H,15,18)
InChIKeyTWFDSZXXRNRENV-UHFFFAOYSA-N
XLogP1.83
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
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

4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326
N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62651299
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088
N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62668298
4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636184
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
N-(1-chloro-4-methylpentan-3-yl)-4,5-difluoro-2-nitrobenzamide
CID 106354586
2,4-difluoro-N-(3-methyl-2-oxobutyl)benzamide
CID 64996923
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide?
The IUPAC name of 4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide (CID 64996647) is 4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide.
What is the SMILES notation for 4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide?
The canonical SMILES for 4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide is CC(C)C(=O)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide?
The InChIKey is TWFDSZXXRNRENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c1-6(2)11(17)5-15-12(18)7-3-8(13)9(14)4-10(7)16(19)20/h3-4,6H,5H2,1-2H3,(H,15,18).
What are the key properties of 4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide?
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide has a molecular weight of 286.23 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide is sourced from PubChem (CID 64996647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).