N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide

C13H16F2N2O3 — CID 103461088

IUPACN-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
SMILESCCC(C)(C)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F2N2O3/c1-4-13(2,3)7-16-12(18)8-5-9(14)10(15)6-11(8)17(19)20/h5-6H,4,7H2,1-3H3,(H,16,18)
InChIKeyIXKYCXUFSZEZAP-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.04
Rot. Bonds5

About N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide

N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide (PubChem CID 103461088) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
PubChem CID103461088
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC NameN-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
SMILESCCC(C)(C)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F2N2O3/c1-4-13(2,3)7-16-12(18)8-5-9(14)10(15)6-11(8)17(19)20/h5-6H,4,7H2,1-3H3,(H,16,18)
InChIKeyIXKYCXUFSZEZAP-UHFFFAOYSA-N
XLogP3.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4,5-difluoro-2-nitrobenzamide
CID 107867431
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 62170865
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639
2-amino-N-(2,2-dimethylbutyl)-5-nitrobenzamide
CID 103464488
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 104579559
N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide (CID 103461088) is N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide is CCC(C)(C)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide?
The InChIKey is IXKYCXUFSZEZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-4-13(2,3)7-16-12(18)8-5-9(14)10(15)6-11(8)17(19)20/h5-6H,4,7H2,1-3H3,(H,16,18).
What are the key properties of N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide?
N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide has a molecular weight of 286.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 103461088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).