N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide

C12H14BrFN2O3 — CID 113476624

IUPACN-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
SMILESCN(C(=O)c1cc(F)ccc1[N+](=O)[O-])C(C)(C)CBr
InChIInChI=1S/C12H14BrFN2O3/c1-12(2,7-13)15(3)11(17)9-6-8(14)4-5-10(9)16(18)19/h4-6H,7H2,1-3H3
InChIKeyYSGDBWADKNWCGI-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.98
Rot. Bonds4

About N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide

N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide (PubChem CID 113476624) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
PubChem CID113476624
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
SMILESCN(C(=O)c1cc(F)ccc1[N+](=O)[O-])C(C)(C)CBr
InChIInChI=1S/C12H14BrFN2O3/c1-12(2,7-13)15(3)11(17)9-6-8(14)4-5-10(9)16(18)19/h4-6H,7H2,1-3H3
InChIKeyYSGDBWADKNWCGI-UHFFFAOYSA-N
XLogP2.98
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.98
H-Bond Donors ≤ 50
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-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 102741853
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
CID 103839887
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086
5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 63965618
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
CID 107867999
N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119659936
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide (CID 113476624) is N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide is CN(C(=O)c1cc(F)ccc1[N+](=O)[O-])C(C)(C)CBr.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide?
The InChIKey is YSGDBWADKNWCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-12(2,7-13)15(3)11(17)9-6-8(14)4-5-10(9)16(18)19/h4-6H,7H2,1-3H3.
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide?
N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide has a molecular weight of 333.16 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 113476624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).