2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

C20H20BrF3N2O2 — CID 4925212

IUPAC2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2ccccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C20H20BrF3N2O2/c1-19(2,3)14-8-9-17(16(21)10-14)28-12-18(27)26-25-11-13-6-4-5-7-15(13)20(22,23)24/h4-11H,12H2,1-3H3,(H,26,27)
InChIKeyDYRZDCOFLWJSAY-UHFFFAOYSA-N
MW457.29 g/mol
LogP5.29
Rot. Bonds5

About 2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 4925212) has the molecular formula C20H20BrF3N2O2 and a molecular weight of 457.29 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID4925212
Molecular FormulaC20H20BrF3N2O2
Molecular Weight457.29 g/mol
Exact Mass456.07
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NN=Cc2ccccc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C20H20BrF3N2O2/c1-19(2,3)14-8-9-17(16(21)10-14)28-12-18(27)26-25-11-13-6-4-5-7-15(13)20(22,23)24/h4-11H,12H2,1-3H3,(H,26,27)
InChIKeyDYRZDCOFLWJSAY-UHFFFAOYSA-N
XLogP5.29
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135588895
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 4922179
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6231272
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-ethoxyphenyl)methylideneamino]acetamide
CID 4922199
2-(4-tert-butylphenoxy)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 7750374
2-(2-bromo-4-tert-butylphenoxy)-N-[[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 4922524
2-(2-bromo-4-tert-butylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135899617
2-(2,4-dichlorophenoxy)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6153860
2-(2-bromo-4-tert-butylphenoxy)-N-[(2-chloro-4-fluorophenyl)methylideneamino]acetamide
CID 4980952
2-(2-bromo-4-tert-butylphenoxy)-N-(naphthalen-2-ylmethylideneamino)acetamide
CID 4922186
2-(2-bromo-4-tert-butylphenoxy)-N-(thiophen-2-ylmethylideneamino)acetamide
CID 4922231
2-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135588897

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 4925212) is 2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is CC(C)(C)c1ccc(OCC(=O)NN=Cc2ccccc2C(F)(F)F)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is DYRZDCOFLWJSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N2O2/c1-19(2,3)14-8-9-17(16(21)10-14)28-12-18(27)26-25-11-13-6-4-5-7-15(13)20(22,23)24/h4-11H,12H2,1-3H3,(H,26,27).
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 457.29 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-tert-butylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4925212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).