N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine

C12H18F3N3 — CID 145197821

IUPACN-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine
SMILESC=C(/C=N/C(C)=C\C)N1CCNCC1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-4-9(2)17-7-10(3)18-6-5-16-8-11(18)12(13,14)15/h4,7,11,16H,3,5-6,8H2,1-2H3/b9-4-,17-7+
InChIKeyVBVZYBGIGBKEEB-JOCYVDCTSA-N
MW261.29 g/mol
LogP2.33
Rot. Bonds3

About N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine

N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine (PubChem CID 145197821) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine
PubChem CID145197821
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC NameN-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine
SMILESC=C(/C=N/C(C)=C\C)N1CCNCC1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-4-9(2)17-7-10(3)18-6-5-16-8-11(18)12(13,14)15/h4,7,11,16H,3,5-6,8H2,1-2H3/b9-4-,17-7+
InChIKeyVBVZYBGIGBKEEB-JOCYVDCTSA-N
XLogP2.33
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,3E)-4-[3-(trifluoromethyl)piperazin-1-yl]buta-1,3-dienyl]ethanimine
CID 134406644
1,1-difluoro-N-(methylideneamino)-N-[(Z)-[(E)-3-piperazin-1-ylbut-2-enylidene]amino]methanamine
CID 138569964
N-ethyl-2-piperazin-1-ylbut-2-en-1-imine
CID 124033166
(E)-N-[(Z)-but-2-en-2-yl]-2-piperazin-1-ylbut-2-en-1-imine
CID 134405853
(E)-2-piperazin-1-yl-N-prop-1-en-2-ylbut-2-en-1-imine
CID 134406060
N-[(Z)-but-2-en-2-yl]-2-piperazin-1-ylprop-2-en-1-imine
CID 134406734
ethane;(E)-N-ethyl-2-piperazin-1-ylbut-2-en-1-imine
CID 144622099
ethane;(E)-2-piperazin-1-yl-N-prop-1-en-2-ylbut-2-en-1-imine
CID 145198054
(E)-N-ethyl-2-piperazin-1-ylbut-2-en-1-imine
CID 144622100

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine?
The IUPAC name of N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine (CID 145197821) is N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine.
What is the SMILES notation for N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine?
The canonical SMILES for N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine is C=C(/C=N/C(C)=C\C)N1CCNCC1C(F)(F)F.
What is the InChIKey of N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine?
The InChIKey is VBVZYBGIGBKEEB-JOCYVDCTSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-4-9(2)17-7-10(3)18-6-5-16-8-11(18)12(13,14)15/h4,7,11,16H,3,5-6,8H2,1-2H3/b9-4-,17-7+.
What are the key properties of N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine?
N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine has a molecular weight of 261.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-but-2-en-2-yl]-2-[2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-imine is sourced from PubChem (CID 145197821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).