N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide

C12H14BrFN2O3 — CID 113276022

IUPACN-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
SMILESCC(C)C(CBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrFN2O3/c1-7(2)11(6-13)15-12(17)8-3-9(14)5-10(4-8)16(18)19/h3-5,7,11H,6H2,1-2H3,(H,15,17)
InChIKeyNDXFUMBPXFXIJR-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.88
Rot. Bonds5

About N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide

N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide (PubChem CID 113276022) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
PubChem CID113276022
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
SMILESCC(C)C(CBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H14BrFN2O3/c1-7(2)11(6-13)15-12(17)8-3-9(14)5-10(4-8)16(18)19/h3-5,7,11H,6H2,1-2H3,(H,15,17)
InChIKeyNDXFUMBPXFXIJR-UHFFFAOYSA-N
XLogP2.88
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.88
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-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 83180841
N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316186
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
N-(4-bromo-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113276169
3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79247363
3-bromo-N-(1-iodo-3-methylbutan-2-yl)-5-nitrobenzamide
CID 114010023
N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide
CID 114315995
N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide
CID 106355065
3-bromo-N-(1-hydroxy-4-methylpentan-3-yl)-5-nitrobenzamide
CID 103820509
3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
CID 103528571

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide (CID 113276022) is N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide is CC(C)C(CBr)NC(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide?
The InChIKey is NDXFUMBPXFXIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-7(2)11(6-13)15-12(17)8-3-9(14)5-10(4-8)16(18)19/h3-5,7,11H,6H2,1-2H3,(H,15,17).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide?
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide has a molecular weight of 333.16 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide is sourced from PubChem (CID 113276022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).