N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide

C11H11BrF2N2O3 — CID 114313326

IUPACN-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
SMILESCC(CBr)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrF2N2O3/c1-6(4-12)5-15-11(17)7-2-8(13)9(14)3-10(7)16(18)19/h2-3,6H,4-5H2,1H3,(H,15,17)
InChIKeyVKSMVJDVNFSKCA-UHFFFAOYSA-N
MW337.12 g/mol
LogP2.63
Rot. Bonds5

About N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide

N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide (PubChem CID 114313326) has the molecular formula C11H11BrF2N2O3 and a molecular weight of 337.12 g/mol. Its IUPAC name is N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
PubChem CID114313326
Molecular FormulaC11H11BrF2N2O3
Molecular Weight337.12 g/mol
Exact Mass335.99
IUPAC NameN-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
SMILESCC(CBr)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrF2N2O3/c1-6(4-12)5-15-11(17)7-2-8(13)9(14)3-10(7)16(18)19/h2-3,6H,4-5H2,1H3,(H,15,17)
InChIKeyVKSMVJDVNFSKCA-UHFFFAOYSA-N
XLogP2.63
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.12
LogP ≤ 52.63
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

4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519
N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62651299
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63962094
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-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636184
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide (CID 114313326) is N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide is CC(CBr)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide?
The InChIKey is VKSMVJDVNFSKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O3/c1-6(4-12)5-15-11(17)7-2-8(13)9(14)3-10(7)16(18)19/h2-3,6H,4-5H2,1H3,(H,15,17).
What are the key properties of N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide?
N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide has a molecular weight of 337.12 g/mol, XLogP of 2.63, 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-methylpropyl)-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 114313326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).