N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide

C11H13F2N3O4 — CID 133467157

IUPACN-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C11H13F2N3O4/c1-7(17)14-4-5-15-9-3-2-8(16(18)19)6-10(9)20-11(12)13/h2-3,6,11,15H,4-5H2,1H3,(H,14,17)
InChIKeyUBWWWKSAFHTNFG-UHFFFAOYSA-N
MW289.24 g/mol
LogP1.74
Rot. Bonds7

About N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide

N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide (PubChem CID 133467157) has the molecular formula C11H13F2N3O4 and a molecular weight of 289.24 g/mol. Its IUPAC name is N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide
PubChem CID133467157
Molecular FormulaC11H13F2N3O4
Molecular Weight289.24 g/mol
Exact Mass289.09
IUPAC NameN-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide
SMILESCC(=O)NCCNc1ccc([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C11H13F2N3O4/c1-7(17)14-4-5-15-9-3-2-8(16(18)19)6-10(9)20-11(12)13/h2-3,6,11,15H,4-5H2,1H3,(H,14,17)
InChIKeyUBWWWKSAFHTNFG-UHFFFAOYSA-N
XLogP1.74
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 51.74
H-Bond Donors ≤ 52
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

2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline
CID 133474708
N-(4-nitro-2-propan-2-yloxyphenyl)acetamide
CID 86012496
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
N-[2-[2-(2-acetamidoethoxy)-4-nitrophenoxy]ethyl]acetamide
CID 5311932
2-(3-chlorophenyl)-1-[2-(difluoromethoxy)-4-nitroanilino]propan-2-ol
CID 133473075
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
N-[2-[1-(4-nitrophenyl)ethylamino]ethyl]acetamide
CID 43297387
1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 134615676
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 55148367
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
CID 24541383

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide?
The IUPAC name of N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide (CID 133467157) is N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide is CC(=O)NCCNc1ccc([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide?
The InChIKey is UBWWWKSAFHTNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O4/c1-7(17)14-4-5-15-9-3-2-8(16(18)19)6-10(9)20-11(12)13/h2-3,6,11,15H,4-5H2,1H3,(H,14,17).
What are the key properties of N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide?
N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide has a molecular weight of 289.24 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(difluoromethoxy)-4-nitroanilino]ethyl]acetamide is sourced from PubChem (CID 133467157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).