2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide

C11H15F3N4O — CID 166981914

IUPAC2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide
SMILESC=N/C(=N\C(=C/C)C(=O)N1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H15F3N4O/c1-3-8(17-10(15-2)11(12,13)14)9(19)18-6-4-16-5-7-18/h3,16H,2,4-7H2,1H3/b8-3-,17-10-
InChIKeySQINTADIVLEHCO-FJFPTREFSA-N
MW276.26 g/mol
LogP0.98
Rot. Bonds2

About 2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide

2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide (PubChem CID 166981914) has the molecular formula C11H15F3N4O and a molecular weight of 276.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide
PubChem CID166981914
Molecular FormulaC11H15F3N4O
Molecular Weight276.26 g/mol
Exact Mass276.12
IUPAC Name2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide
SMILESC=N/C(=N\C(=C/C)C(=O)N1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H15F3N4O/c1-3-8(17-10(15-2)11(12,13)14)9(19)18-6-4-16-5-7-18/h3,16H,2,4-7H2,1H3/b8-3-,17-10-
InChIKeySQINTADIVLEHCO-FJFPTREFSA-N
XLogP0.98
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-1-piperazin-1-ylpropan-1-one
CID 116840399
2-oxo-2-piperazin-1-ylacetic acid
CID 2050152
ethanol;2,2,2-trifluoro-1-piperazin-1-ylethanone
CID 156843506
1-(4-acetylpiperazin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 28507184
1-(azetidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 130547937
ethene;1-piperazin-1-ylethanone
CID 145071339
(2R)-2-amino-1-(1,4,7,10-tetrazacyclododec-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 23656139
1-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]piperazine
CID 137459978
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
ethane;1-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-2-yl]piperazine
CID 143734563
2-(dimethylamino)-3,3,3-trifluoro-1-piperazin-1-ylpropan-1-one
CID 90923181
(2E)-2-hydroxyimino-1-piperazin-1-ylethanone
CID 153463003

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide?
The IUPAC name of 2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide (CID 166981914) is 2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide?
The canonical SMILES for 2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide is C=N/C(=N\C(=C/C)C(=O)N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide?
The InChIKey is SQINTADIVLEHCO-FJFPTREFSA-N. The full InChI is InChI=1S/C11H15F3N4O/c1-3-8(17-10(15-2)11(12,13)14)9(19)18-6-4-16-5-7-18/h3,16H,2,4-7H2,1H3/b8-3-,17-10-.
What are the key properties of 2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide?
2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide has a molecular weight of 276.26 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methylidene-N'-[(Z)-1-oxo-1-piperazin-1-ylbut-2-en-2-yl]ethanimidamide is sourced from PubChem (CID 166981914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).