2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide

C13H17FN2O4 — CID 103297310

IUPAC2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
SMILESCOCCCCNC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C13H17FN2O4/c1-9-7-10(16(18)19)8-11(12(9)14)13(17)15-5-3-4-6-20-2/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyQIJOUYKVKSMBAJ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.20
Rot. Bonds7

About 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide

2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide (PubChem CID 103297310) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
PubChem CID103297310
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide
SMILESCOCCCCNC(=O)c1cc([N+](=O)[O-])cc(C)c1F
InChIInChI=1S/C13H17FN2O4/c1-9-7-10(16(18)19)8-11(12(9)14)13(17)15-5-3-4-6-20-2/h7-8H,3-6H2,1-2H3,(H,15,17)
InChIKeyQIJOUYKVKSMBAJ-UHFFFAOYSA-N
XLogP2.20
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297273
2-fluoro-N-(2-hydroxy-3-methoxypropyl)-3-methyl-5-nitrobenzamide
CID 103297399
2-fluoro-3-methyl-N-(3-methylbutyl)-5-nitrobenzamide
CID 103297088
N-[3-(cyclopropylamino)propyl]-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297688
N-(2-cyanoethyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297255
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzamide
CID 103297090
2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-3-methyl-5-nitrobenzamide
CID 106182714
2-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-3-methyl-5-nitrobenzamide
CID 103297778
2-fluoro-N-[(2S)-2-hydroxypropyl]-3-methyl-5-nitrobenzamide
CID 103297676
2-fluoro-N-(5-methoxypentyl)-3-methylbenzamide
CID 103764860
2-fluoro-3-methyl-5-nitro-N-(2-thiophen-3-ylethyl)benzamide
CID 103297295

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide (CID 103297310) is 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide is COCCCCNC(=O)c1cc([N+](=O)[O-])cc(C)c1F.
What is the InChIKey of 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide?
The InChIKey is QIJOUYKVKSMBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-9-7-10(16(18)19)8-11(12(9)14)13(17)15-5-3-4-6-20-2/h7-8H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide?
2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide has a molecular weight of 284.29 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(4-methoxybutyl)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 103297310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).