N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide

C11H12ClFN2O3 — CID 113426444

IUPACN-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide
SMILESCC(CCl)N(C)C(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClFN2O3/c1-7(6-12)14(2)11(16)9-4-3-8(13)5-10(9)15(17)18/h3-5,7H,6H2,1-2H3
InChIKeyBJSIZESGRJAWKJ-UHFFFAOYSA-N
MW274.68 g/mol
LogP2.43
Rot. Bonds4

About N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide

N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide (PubChem CID 113426444) has the molecular formula C11H12ClFN2O3 and a molecular weight of 274.68 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide
PubChem CID113426444
Molecular FormulaC11H12ClFN2O3
Molecular Weight274.68 g/mol
Exact Mass274.05
IUPAC NameN-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide
SMILESCC(CCl)N(C)C(=O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClFN2O3/c1-7(6-12)14(2)11(16)9-4-3-8(13)5-10(9)15(17)18/h3-5,7H,6H2,1-2H3
InChIKeyBJSIZESGRJAWKJ-UHFFFAOYSA-N
XLogP2.43
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.68
LogP ≤ 52.43
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
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 113485000
N-(2-aminoethyl)-N-ethyl-4-fluoro-2-nitrobenzamide
CID 114231088
2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 107121826
4-fluoro-N-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)-2-nitrobenzamide
CID 86778968
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide
CID 114278205
N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide
CID 102871842

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide?
The IUPAC name of N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide (CID 113426444) is N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide is CC(CCl)N(C)C(=O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide?
The InChIKey is BJSIZESGRJAWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O3/c1-7(6-12)14(2)11(16)9-4-3-8(13)5-10(9)15(17)18/h3-5,7H,6H2,1-2H3.
What are the key properties of N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide?
N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide has a molecular weight of 274.68 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 113426444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).