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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Related Compounds

N,N-dimethyl-2-[3-[(4-nitroanilino)methyl]phenoxy]acetamide
CID 52679230
N-[(3-ethoxyphenyl)methyl]-2-fluoro-4-nitroaniline
CID 60872206
N,N-dimethyl-2-[3-[[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]methyl]phenoxy]acetamide
CID 133338780
2-iodo-N-[(3-methoxyphenyl)methyl]-4-nitroaniline
CID 66095737
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
N-methyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586850
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
5-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]pyrazine-2-carboxylic acid
CID 122053124
N-tert-butyl-2-[methyl-[2-(3-nitrophenoxy)acetyl]amino]acetamide
CID 8586964
3-[(2-cyano-4-nitroanilino)methyl]-N,N-dimethylbenzamide
CID 46405263

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).