N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide

C12H13BrF2N2O3 — CID 107123522

IUPACN-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
SMILESCC(C)(CBr)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H13BrF2N2O3/c1-12(2,5-13)6-16-11(18)8-3-7(14)4-9(10(8)15)17(19)20/h3-4H,5-6H2,1-2H3,(H,16,18)
InChIKeyXPSZMJYQERVFGQ-UHFFFAOYSA-N
MW351.15 g/mol
LogP3.02
Rot. Bonds5

About N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide

N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107123522) has the molecular formula C12H13BrF2N2O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107123522
Molecular FormulaC12H13BrF2N2O3
Molecular Weight351.15 g/mol
Exact Mass350.01
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
SMILESCC(C)(CBr)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H13BrF2N2O3/c1-12(2,5-13)6-16-11(18)8-3-7(14)4-9(10(8)15)17(19)20/h3-4H,5-6H2,1-2H3,(H,16,18)
InChIKeyXPSZMJYQERVFGQ-UHFFFAOYSA-N
XLogP3.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide
CID 107123554
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide (CID 107123522) is N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide is CC(C)(CBr)CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is XPSZMJYQERVFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O3/c1-12(2,5-13)6-16-11(18)8-3-7(14)4-9(10(8)15)17(19)20/h3-4H,5-6H2,1-2H3,(H,16,18).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide?
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 351.15 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107123522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).