2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide

C12H16FN3O4 — CID 107123144

IUPAC2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide
SMILESCOCCCN(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16FN3O4/c1-15(6-3-7-20-2)12(17)10-8(13)4-5-9(11(10)14)16(18)19/h4-5H,3,6-7,14H2,1-2H3
InChIKeyXLAMDUKAFBLLRG-UHFFFAOYSA-N
MW285.27 g/mol
LogP1.42
Rot. Bonds6

About 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide

2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide (PubChem CID 107123144) has the molecular formula C12H16FN3O4 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide
PubChem CID107123144
Molecular FormulaC12H16FN3O4
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide
SMILESCOCCCN(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16FN3O4/c1-15(6-3-7-20-2)12(17)10-8(13)4-5-9(11(10)14)16(18)19/h4-5H,3,6-7,14H2,1-2H3
InChIKeyXLAMDUKAFBLLRG-UHFFFAOYSA-N
XLogP1.42
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-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-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 106441102
4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63008756
2-amino-6-fluoro-3-nitro-N-propan-2-yl-N-propylbenzamide
CID 107122932
2-amino-6-fluoro-N-(4-methoxybutan-2-yl)-3-nitrobenzamide
CID 107123219
2-amino-N-cyclopropyl-N-ethyl-6-fluoro-3-nitrobenzamide
CID 107122923
2,6-difluoro-N-(3-methoxypropyl)-N-methyl-3-sulfamoylbenzamide
CID 63374883
5-hydrazinyl-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63007889
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
4-fluoro-N-(3-methoxypropyl)-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 63009858
2-amino-N-ethyl-6-fluoro-N-(2-methylpropyl)-3-nitrobenzamide
CID 107122928
2-amino-N-(1-cyclopropylethyl)-6-fluoro-N-methyl-3-nitrobenzamide
CID 107122979

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide (CID 107123144) is 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide is COCCCN(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide?
The InChIKey is XLAMDUKAFBLLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4/c1-15(6-3-7-20-2)12(17)10-8(13)4-5-9(11(10)14)16(18)19/h4-5H,3,6-7,14H2,1-2H3.
What are the key properties of 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide?
2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide has a molecular weight of 285.27 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 107123144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).