N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide

C18H18F3N3O4 — CID 60579251

IUPACN,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide
SMILESCN(C)C(=O)COc1cccc(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/c1-23(2)17(25)11-28-14-5-3-4-12(8-14)10-22-16-7-6-13(24(26)27)9-15(16)18(19,20)21/h3-9,22H,10-11H2,1-2H3
InChIKeyYTZOKBPOVQVEMP-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.69
Rot. Bonds7

About N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide

N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide (PubChem CID 60579251) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide
PubChem CID60579251
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC NameN,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide
SMILESCN(C)C(=O)COc1cccc(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O4/c1-23(2)17(25)11-28-14-5-3-4-12(8-14)10-22-16-7-6-13(24(26)27)9-15(16)18(19,20)21/h3-9,22H,10-11H2,1-2H3
InChIKeyYTZOKBPOVQVEMP-UHFFFAOYSA-N
XLogP3.69
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide?
The IUPAC name of N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide (CID 60579251) is N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide?
The canonical SMILES for N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide is CN(C)C(=O)COc1cccc(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1.
What is the InChIKey of N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide?
The InChIKey is YTZOKBPOVQVEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-23(2)17(25)11-28-14-5-3-4-12(8-14)10-22-16-7-6-13(24(26)27)9-15(16)18(19,20)21/h3-9,22H,10-11H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide?
N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide has a molecular weight of 397.35 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[[4-nitro-2-(trifluoromethyl)anilino]methyl]phenoxy]acetamide is sourced from PubChem (CID 60579251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).