N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide

C17H14F3N3O5 — CID 135128501

IUPACN-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide
SMILESO=CC(=O)NCCOc1ccc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3N3O5/c18-17(19,20)14-9-12(3-6-15(14)23(26)27)22-11-1-4-13(5-2-11)28-8-7-21-16(25)10-24/h1-6,9-10,22H,7-8H2,(H,21,25)
InChIKeyWMWQSDSAIFBONN-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.05
Rot. Bonds8

About N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide

N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide (PubChem CID 135128501) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide
PubChem CID135128501
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC NameN-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide
SMILESO=CC(=O)NCCOc1ccc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3N3O5/c18-17(19,20)14-9-12(3-6-15(14)23(26)27)22-11-1-4-13(5-2-11)28-8-7-21-16(25)10-24/h1-6,9-10,22H,7-8H2,(H,21,25)
InChIKeyWMWQSDSAIFBONN-UHFFFAOYSA-N
XLogP3.05
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]propanamide
CID 11294883
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
2-[3-[4-nitro-3-(trifluoromethyl)anilino]propoxy]ethanol
CID 103990432
2-[2-[4-nitro-3-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 79468494
N-(3-butoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 112768255
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-hydroxy-3-(4-hydroxyphenoxy)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 123428105
2-[(4-fluorophenoxy)methyl]-3-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 143142158
N-[2-[4-nitro-3-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 62348983
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
N'-[3-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]-1-[5-(trifluoromethyl)-1-benzofuran-2-yl]propyl]oxamide
CID 90150743
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide?
The IUPAC name of N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide (CID 135128501) is N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide.
What is the SMILES notation for N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide?
The canonical SMILES for N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide is O=CC(=O)NCCOc1ccc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide?
The InChIKey is WMWQSDSAIFBONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c18-17(19,20)14-9-12(3-6-15(14)23(26)27)22-11-1-4-13(5-2-11)28-8-7-21-16(25)10-24/h1-6,9-10,22H,7-8H2,(H,21,25).
What are the key properties of N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide?
N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide has a molecular weight of 397.31 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethyl]-2-oxoacetamide is sourced from PubChem (CID 135128501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).