N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide

C13H16F2N2O3 — CID 107122121

IUPACN-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
SMILESCC(C)C(C)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-7(2)8(3)6-16-13(18)10-4-9(14)5-11(12(10)15)17(19)20/h4-5,7-8H,6H2,1-3H3,(H,16,18)
InChIKeyQITNSWPCQBNHPW-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.89
Rot. Bonds5

About N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide

N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107122121) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107122121
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC NameN-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
SMILESCC(C)C(C)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C13H16F2N2O3/c1-7(2)8(3)6-16-13(18)10-4-9(14)5-11(12(10)15)17(19)20/h4-5,7-8H,6H2,1-3H3,(H,16,18)
InChIKeyQITNSWPCQBNHPW-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
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'}

Analyze N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-3-nitrobenzamide
CID 107122103
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121579
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
CID 107122001
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide (CID 107122121) is N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide is CC(C)C(C)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is QITNSWPCQBNHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-7(2)8(3)6-16-13(18)10-4-9(14)5-11(12(10)15)17(19)20/h4-5,7-8H,6H2,1-3H3,(H,16,18).
What are the key properties of N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide?
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 286.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107122121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).