1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine

C12H17F3N2O — CID 155274268

IUPAC1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine
SMILESC=C(/C=C\C(=C/C)N1CCNCC1)OC(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-3-11(17-8-6-16-7-9-17)5-4-10(2)18-12(13,14)15/h3-5,16H,2,6-9H2,1H3/b5-4-,11-3+
InChIKeyOYLQUBDLPQSAJO-NEPXUXLISA-N
MW262.27 g/mol
LogP2.40
Rot. Bonds4

About 1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine

1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine (PubChem CID 155274268) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine.

Molecular Properties

Compound Name1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine
PubChem CID155274268
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine
SMILESC=C(/C=C\C(=C/C)N1CCNCC1)OC(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-3-11(17-8-6-16-7-9-17)5-4-10(2)18-12(13,14)15/h3-5,16H,2,6-9H2,1H3/b5-4-,11-3+
InChIKeyOYLQUBDLPQSAJO-NEPXUXLISA-N
XLogP2.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(Difluoromethoxy)-4-fluorohexa-2,4-dien-3-yl]piperazine
CID 90729357
1-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]piperazine
CID 145096196
(2Z,4Z)-6-(difluoromethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N,3-N-dimethylhepta-2,4,6-triene-2,3-diamine
CID 146561503
1-methylpiperazine;2H-pyran-4-amine
CID 68550599
N'-(5-methoxyhexa-1,3,5-trien-2-yl)-N,N'-dimethylethane-1,2-diamine
CID 123324320
1-(5-Methoxyhexa-1,3,5-trien-3-yl)piperazine
CID 123992968
N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 129055643
1-[(2Z,4Z)-3-methoxyhepta-2,4,6-trien-2-yl]piperazine
CID 141788352
1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine
CID 142202925
1-[(3Z,5E)-5-methoxyhepta-1,3,5-trien-2-yl]piperazine
CID 142202942
ethane;N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]ethane-1,2-diamine
CID 144127324
ethane;1-[(3E,5Z)-2-methoxyhepta-1,3,5-trien-4-yl]piperazine
CID 145612558

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine?
The IUPAC name of 1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine (CID 155274268) is 1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine.
What is the SMILES notation for 1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine?
The canonical SMILES for 1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine is C=C(/C=C\C(=C/C)N1CCNCC1)OC(F)(F)F.
What is the InChIKey of 1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine?
The InChIKey is OYLQUBDLPQSAJO-NEPXUXLISA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-3-11(17-8-6-16-7-9-17)5-4-10(2)18-12(13,14)15/h3-5,16H,2,6-9H2,1H3/b5-4-,11-3+.
What are the key properties of 1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine?
1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine has a molecular weight of 262.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine is sourced from PubChem (CID 155274268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).