5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide

C12H15FN2O4 — CID 115661140

IUPAC5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
SMILESCOC(C)(C)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O4/c1-12(2,19-3)7-14-11(16)9-6-8(13)4-5-10(9)15(17)18/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyYXFAAIGRYMBIDI-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.89
Rot. Bonds5

About 5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide

5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide (PubChem CID 115661140) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is 5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
PubChem CID115661140
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
SMILESCOC(C)(C)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O4/c1-12(2,19-3)7-14-11(16)9-6-8(13)4-5-10(9)15(17)18/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyYXFAAIGRYMBIDI-UHFFFAOYSA-N
XLogP1.89
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
CID 103839887
N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide
CID 106144371
N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119642420
N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
CID 114383355
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
CID 103877037
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide?
The IUPAC name of 5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide (CID 115661140) is 5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide?
The canonical SMILES for 5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide is COC(C)(C)CNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide?
The InChIKey is YXFAAIGRYMBIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-12(2,19-3)7-14-11(16)9-6-8(13)4-5-10(9)15(17)18/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of 5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide?
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide has a molecular weight of 270.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 115661140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).