2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide

C12H16FN3O3 — CID 80752537

IUPAC2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O3/c1-3-4-15(8-12(17)14-2)10-5-9(13)6-11(7-10)16(18)19/h5-7H,3-4,8H2,1-2H3,(H,14,17)
InChIKeyRANCOQUDRBRTKN-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.70
Rot. Bonds6

About 2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide

2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide (PubChem CID 80752537) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide
PubChem CID80752537
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide
SMILESCCCN(CC(=O)NC)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16FN3O3/c1-3-4-15(8-12(17)14-2)10-5-9(13)6-11(7-10)16(18)19/h5-7H,3-4,8H2,1-2H3,(H,14,17)
InChIKeyRANCOQUDRBRTKN-UHFFFAOYSA-N
XLogP1.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(N-ethyl-3-hydrazinyl-5-nitroanilino)-N-methylacetamide
CID 80896043
2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
CID 80809284
methyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62005043
2-[N-butyl-3-(methylamino)-5-nitroanilino]acetamide
CID 80821108
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
2-(3-fluoro-N-methyl-5-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 80752327
ethyl 3-(3-fluoro-N-methyl-5-nitroanilino)propanoate
CID 62004462
N-(3-fluoro-5-nitrophenyl)propanamide
CID 107335364
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline
CID 80751849
2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol
CID 62114771
2-(3-fluoro-N-methyl-5-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 80753039

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide?
The IUPAC name of 2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide (CID 80752537) is 2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide.
What is the SMILES notation for 2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide?
The canonical SMILES for 2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide is CCCN(CC(=O)NC)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide?
The InChIKey is RANCOQUDRBRTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-3-4-15(8-12(17)14-2)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-5-nitro-N-propylanilino)-N-methylacetamide?
2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide has a molecular weight of 269.28 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide is sourced from PubChem (CID 80752537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).