3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide

C19H16Cl2F3N3O3 — CID 4587745

IUPAC3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(CC(=O)Nc1cccc(C(F)(F)F)c1)=NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2F3N3O3/c1-11(7-17(28)25-14-4-2-3-12(8-14)19(22,23)24)26-27-18(29)10-30-16-6-5-13(20)9-15(16)21/h2-6,8-9H,7,10H2,1H3,(H,25,28)(H,27,29)
InChIKeyFUEJWYPKGYJRQK-UHFFFAOYSA-N
MW462.26 g/mol
LogP4.91
Rot. Bonds7

About 3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide

3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 4587745) has the molecular formula C19H16Cl2F3N3O3 and a molecular weight of 462.26 g/mol. Its IUPAC name is 3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID4587745
Molecular FormulaC19H16Cl2F3N3O3
Molecular Weight462.26 g/mol
Exact Mass461.05
IUPAC Name3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC(CC(=O)Nc1cccc(C(F)(F)F)c1)=NNC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2F3N3O3/c1-11(7-17(28)25-14-4-2-3-12(8-14)19(22,23)24)26-27-18(29)10-30-16-6-5-13(20)9-15(16)21/h2-6,8-9H,7,10H2,1H3,(H,25,28)(H,27,29)
InChIKeyFUEJWYPKGYJRQK-UHFFFAOYSA-N
XLogP4.91
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3Z)-3-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 6175992
2-(2-bromo-4-chlorophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7900662
2-(2,4-dichlorophenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43881529
2-(2,4-dichlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924400
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide
CID 5067981
(3E)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6322490
(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6294058
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126165611
2-(2,4-dichlorophenoxy)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]acetamide
CID 6135498
3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 3396370
N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 126179111
4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 6012087

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide (CID 4587745) is 3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide is CC(CC(=O)Nc1cccc(C(F)(F)F)c1)=NNC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is FUEJWYPKGYJRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3N3O3/c1-11(7-17(28)25-14-4-2-3-12(8-14)19(22,23)24)26-27-18(29)10-30-16-6-5-13(20)9-15(16)21/h2-6,8-9H,7,10H2,1H3,(H,25,28)(H,27,29).
What are the key properties of 3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide?
3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 462.26 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 4587745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).