N-butyl-4-fluoro-N-methyl-3-nitrobenzamide

C12H15FN2O3 — CID 43244068

IUPACN-butyl-4-fluoro-N-methyl-3-nitrobenzamide
SMILESCCCCN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O3/c1-3-4-7-14(2)12(16)9-5-6-10(13)11(8-9)15(17)18/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNZDKKCUGTKNQMG-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.61
Rot. Bonds5

About N-butyl-4-fluoro-N-methyl-3-nitrobenzamide

N-butyl-4-fluoro-N-methyl-3-nitrobenzamide (PubChem CID 43244068) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is N-butyl-4-fluoro-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-4-fluoro-N-methyl-3-nitrobenzamide
PubChem CID43244068
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC NameN-butyl-4-fluoro-N-methyl-3-nitrobenzamide
SMILESCCCCN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O3/c1-3-4-7-14(2)12(16)9-5-6-10(13)11(8-9)15(17)18/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNZDKKCUGTKNQMG-UHFFFAOYSA-N
XLogP2.61
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 55025109
4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 139212924
4-hydrazinyl-N-methyl-3-nitro-N-pentylbenzamide
CID 62241366
4-fluoro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046947
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 61216287
3-hydroxy-N-methyl-4-nitro-N-propylbenzamide
CID 113228241
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 61426456

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-fluoro-N-methyl-3-nitrobenzamide?
The IUPAC name of N-butyl-4-fluoro-N-methyl-3-nitrobenzamide (CID 43244068) is N-butyl-4-fluoro-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-butyl-4-fluoro-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-butyl-4-fluoro-N-methyl-3-nitrobenzamide is CCCCN(C)C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-4-fluoro-N-methyl-3-nitrobenzamide?
The InChIKey is NZDKKCUGTKNQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-3-4-7-14(2)12(16)9-5-6-10(13)11(8-9)15(17)18/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of N-butyl-4-fluoro-N-methyl-3-nitrobenzamide?
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide has a molecular weight of 254.26 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-fluoro-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 43244068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).