N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide

C11H12BrFN2O3 — CID 104556115

IUPACN-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide
SMILESCC(CBr)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrFN2O3/c1-7(6-12)14(2)11(16)8-3-9(13)5-10(4-8)15(17)18/h3-5,7H,6H2,1-2H3
InChIKeyDUXIJNARIPGKTO-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.59
Rot. Bonds4

About N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide

N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide (PubChem CID 104556115) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide
PubChem CID104556115
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC NameN-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide
SMILESCC(CBr)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrFN2O3/c1-7(6-12)14(2)11(16)8-3-9(13)5-10(4-8)15(17)18/h3-5,7H,6H2,1-2H3
InChIKeyDUXIJNARIPGKTO-UHFFFAOYSA-N
XLogP2.59
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.59
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-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815
N-(1-bromo-3-methylbutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 113276022
N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 83180841
N-(4-bromo-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113276169
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
3-bromo-N-(1-bromopropan-2-yl)-4-fluoro-N-methylbenzamide
CID 107956806
3-fluoro-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-nitrobenzamide
CID 79191426
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113273671
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
3-fluoro-N-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106607775

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide?
The IUPAC name of N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide (CID 104556115) is N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide is CC(CBr)N(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide?
The InChIKey is DUXIJNARIPGKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c1-7(6-12)14(2)11(16)8-3-9(13)5-10(4-8)15(17)18/h3-5,7H,6H2,1-2H3.
What are the key properties of N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide?
N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide has a molecular weight of 319.13 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-3-fluoro-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 104556115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).