2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

C17H22F3N3O — CID 5331839

IUPAC2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CN1CCCCCCC1)N/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C17H22F3N3O/c18-17(19,20)15-9-5-4-8-14(15)12-21-22-16(24)13-23-10-6-2-1-3-7-11-23/h4-5,8-9,12H,1-3,6-7,10-11,13H2,(H,22,24)/b21-12+
InChIKeyQNYBTGFEVCNYGJ-CIAFOILYSA-N
MW341.38 g/mol
LogP3.42
Rot. Bonds4

About 2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 5331839) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID5331839
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CN1CCCCCCC1)N/N=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C17H22F3N3O/c18-17(19,20)15-9-5-4-8-14(15)12-21-22-16(24)13-23-10-6-2-1-3-7-11-23/h4-5,8-9,12H,1-3,6-7,10-11,13H2,(H,22,24)/b21-12+
InChIKeyQNYBTGFEVCNYGJ-CIAFOILYSA-N
XLogP3.42
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.42
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-(1-azocanyl)-N'-(2,4-difluorobenzylidene)acetohydrazide
CID 5338387
2-(1-azocanyl)-N'-(3-methylbenzylidene)acetohydrazide
CID 6894538
2-piperidin-1-yl-N'-{(1E)-[3-(trifluoromethyl)phenyl]methylene}acetohydrazide
CID 56642871
2-(1-azocanyl)-N'-(2-fluorobenzylidene)acetohydrazide
CID 5331821
2-(1-azocanyl)-N'-(3,4-difluorobenzylidene)acetohydrazide
CID 6894720
2-Oxo-N-phenethyl-2-[N'-(2-trifluoromethyl-benzylidene)-hydrazino]-acetamide
CID 9593474
2-(1-azepanyl)-N'-(2-fluorobenzylidene)acetohydrazide
CID 6894678
2-(azocan-1-yl)-N-[(2,4-difluorophenyl)methylideneamino]acetamide
CID 791757
2-(azocan-1-yl)-N-[(3,4-difluorophenyl)methylideneamino]acetamide
CID 792115
2-(azocan-1-yl)-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 792165
N-(2-phenylethyl)-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 3117763
2-(1-azocanyl)-N'-(3-fluorobenzylidene)acetohydrazide
CID 5331688

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 5331839) is 2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(CN1CCCCCCC1)N/N=C/c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is QNYBTGFEVCNYGJ-CIAFOILYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c18-17(19,20)15-9-5-4-8-14(15)12-21-22-16(24)13-23-10-6-2-1-3-7-11-23/h4-5,8-9,12H,1-3,6-7,10-11,13H2,(H,22,24)/b21-12+.
What are the key properties of 2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 341.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-yl)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 5331839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).