N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide

C12H14BrFN2O3 — CID 114316186

IUPACN-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
SMILESCC(C)C(CBr)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14BrFN2O3/c1-7(2)11(6-13)15-12(17)9-4-3-8(16(18)19)5-10(9)14/h3-5,7,11H,6H2,1-2H3,(H,15,17)
InChIKeyZUBWNHMLQLPUMX-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.88
Rot. Bonds5

About N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide

N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide (PubChem CID 114316186) 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)-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
PubChem CID114316186
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
SMILESCC(C)C(CBr)NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14BrFN2O3/c1-7(2)11(6-13)15-12(17)9-4-3-8(16(18)19)5-10(9)14/h3-5,7,11H,6H2,1-2H3,(H,15,17)
InChIKeyZUBWNHMLQLPUMX-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-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 65191293
N-(5-bromopentan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316520
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
2-fluoro-4-nitro-N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 71919941
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide
CID 106183058
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
CID 113276013
N-(1-amino-2,3-dimethylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 81485966
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 87021268
4-bromo-2-fluoro-N-(2-methylpentan-3-yl)benzamide
CID 54949695
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide (CID 114316186) is N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide is CC(C)C(CBr)NC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
The InChIKey is ZUBWNHMLQLPUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-7(2)11(6-13)15-12(17)9-4-3-8(16(18)19)5-10(9)14/h3-5,7,11H,6H2,1-2H3,(H,15,17).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide?
N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-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)-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 114316186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).