N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide

C14H19FN2O3 — CID 79482385

IUPACN-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
SMILESCCC(C)CN(CC)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-4-10(3)9-16(5-2)14(18)11-6-7-13(17(19)20)12(15)8-11/h6-8,10H,4-5,9H2,1-3H3
InChIKeyACHYKLUAAISLDH-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.24
Rot. Bonds6

About N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide

N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide (PubChem CID 79482385) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
PubChem CID79482385
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC NameN-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
SMILESCCC(C)CN(CC)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-4-10(3)9-16(5-2)14(18)11-6-7-13(17(19)20)12(15)8-11/h6-8,10H,4-5,9H2,1-3H3
InChIKeyACHYKLUAAISLDH-UHFFFAOYSA-N
XLogP3.24
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.24
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-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
3-amino-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 62681590
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
CID 62681818
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
N-butyl-3-fluoro-N-(2-hydroxyethyl)-4-nitrobenzamide
CID 62680732
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
N-ethyl-4-fluoro-N-(2-methylbutyl)-3-sulfamoylbenzamide
CID 79472536
N-cyclopentyl-N-ethyl-3-fluoro-4-nitrobenzamide
CID 62680746
N-(cyclopropylmethyl)-3-fluoro-4-nitro-N-propylbenzamide
CID 62680227

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide?
The IUPAC name of N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide (CID 79482385) is N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide.
What is the SMILES notation for N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide?
The canonical SMILES for N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide is CCC(C)CN(CC)C(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide?
The InChIKey is ACHYKLUAAISLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-10(3)9-16(5-2)14(18)11-6-7-13(17(19)20)12(15)8-11/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide?
N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide has a molecular weight of 282.31 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide is sourced from PubChem (CID 79482385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).