2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide

C17H15F4N3O4 — CID 9277134

IUPAC2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
SMILESO=C(COc1ccc(F)cc1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F4N3O4/c18-12-2-4-13(5-3-12)28-10-16(25)23-8-7-22-14-6-1-11(17(19,20)21)9-15(14)24(26)27/h1-6,9,22H,7-8,10H2,(H,23,25)
InChIKeySXZOXLWNXCHVIX-UHFFFAOYSA-N
MW401.32 g/mol
LogP3.36
Rot. Bonds8

About 2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide

2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide (PubChem CID 9277134) has the molecular formula C17H15F4N3O4 and a molecular weight of 401.32 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
PubChem CID9277134
Molecular FormulaC17H15F4N3O4
Molecular Weight401.32 g/mol
Exact Mass401.10
IUPAC Name2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
SMILESO=C(COc1ccc(F)cc1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F4N3O4/c18-12-2-4-13(5-3-12)28-10-16(25)23-8-7-22-14-6-1-11(17(19,20)21)9-15(14)24(26)27/h1-6,9,22H,7-8,10H2,(H,23,25)
InChIKeySXZOXLWNXCHVIX-UHFFFAOYSA-N
XLogP3.36
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 53.36
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-(4-methylphenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9012223
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 78866833
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-pyridin-3-ylpropanamide
CID 17420812
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
(3S)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylbutanamide
CID 9277077
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9277149
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide (CID 9277134) is 2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide is O=C(COc1ccc(F)cc1)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide?
The InChIKey is SXZOXLWNXCHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O4/c18-12-2-4-13(5-3-12)28-10-16(25)23-8-7-22-14-6-1-11(17(19,20)21)9-15(14)24(26)27/h1-6,9,22H,7-8,10H2,(H,23,25).
What are the key properties of 2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide?
2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide has a molecular weight of 401.32 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide is sourced from PubChem (CID 9277134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).