2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide

C12H16FN3O4 — CID 80752327

IUPAC2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O4/c1-15(8-12(17)14-3-4-20-2)10-5-9(13)6-11(7-10)16(18)19/h5-7H,3-4,8H2,1-2H3,(H,14,17)
InChIKeyGUCQQLACPRDVHE-UHFFFAOYSA-N
MW285.28 g/mol
LogP0.93
Rot. Bonds7

About 2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide

2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide (PubChem CID 80752327) has the molecular formula C12H16FN3O4 and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide
PubChem CID80752327
Molecular FormulaC12H16FN3O4
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(C)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O4/c1-15(8-12(17)14-3-4-20-2)10-5-9(13)6-11(7-10)16(18)19/h5-7H,3-4,8H2,1-2H3,(H,14,17)
InChIKeyGUCQQLACPRDVHE-UHFFFAOYSA-N
XLogP0.93
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-fluoro-N-(3-methoxypropyl)-N-methyl-5-nitroaniline
CID 80752841
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 24508374
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039
N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide
CID 62036470
3-(3-fluoro-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 55007391
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
2-(4-formyl-N-methylanilino)-N-(2-methoxyethyl)acetamide
CID 54989562
2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide
CID 80752537
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]-N-(4-nitrophenyl)propanamide
CID 18094741

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide (CID 80752327) is 2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN(C)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide?
The InChIKey is GUCQQLACPRDVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4/c1-15(8-12(17)14-3-4-20-2)10-5-9(13)6-11(7-10)16(18)19/h5-7H,3-4,8H2,1-2H3,(H,14,17).
What are the key properties of 2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide?
2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide has a molecular weight of 285.28 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 80752327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).