N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide

C11H12BrFN2O3 — CID 83180841

IUPACN-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
SMILESCC(CCBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrFN2O3/c1-7(2-3-12)14-11(16)8-4-9(13)6-10(5-8)15(17)18/h4-7H,2-3H2,1H3,(H,14,16)
InChIKeyTYFYHLVFWQPSEO-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.64
Rot. Bonds5

About N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide

N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide (PubChem CID 83180841) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
PubChem CID83180841
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC NameN-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
SMILESCC(CCBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrFN2O3/c1-7(2-3-12)14-11(16)8-4-9(13)6-10(5-8)15(17)18/h4-7H,2-3H2,1H3,(H,14,16)
InChIKeyTYFYHLVFWQPSEO-UHFFFAOYSA-N
XLogP2.64
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.64
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-(4-bromo-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113276169
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
CID 103528571
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113273671
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide
CID 106355065
N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide
CID 104556115

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide?
The IUPAC name of N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide (CID 83180841) is N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide is CC(CCBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide?
The InChIKey is TYFYHLVFWQPSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-7(2-3-12)14-11(16)8-4-9(13)6-10(5-8)15(17)18/h4-7H,2-3H2,1H3,(H,14,16).
What are the key properties of N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide?
N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide has a molecular weight of 319.13 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide is sourced from PubChem (CID 83180841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).