1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate

C16H20F6N2O2 — CID 156577413

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate
SMILESC=C/C=C\C(=C/C)CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C16H20F6N2O2/c1-3-5-6-12(4-2)11-23-7-9-24(10-8-23)14(25)26-13(15(17,18)19)16(20,21)22/h3-6,13H,1,7-11H2,2H3/b6-5-,12-4+
InChIKeyUHWWRJBJQGMKIN-JWUPWDRQSA-N
MW386.34 g/mol
LogP3.92
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate (PubChem CID 156577413) has the molecular formula C16H20F6N2O2 and a molecular weight of 386.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate
PubChem CID156577413
Molecular FormulaC16H20F6N2O2
Molecular Weight386.34 g/mol
Exact Mass386.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate
SMILESC=C/C=C\C(=C/C)CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C16H20F6N2O2/c1-3-5-6-12(4-2)11-23-7-9-24(10-8-23)14(25)26-13(15(17,18)19)16(20,21)22/h3-6,13H,1,7-11H2,2H3/b6-5-,12-4+
InChIKeyUHWWRJBJQGMKIN-JWUPWDRQSA-N
XLogP3.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-ethyl-4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine
CID 167002240
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,4E)-5-bromo-2-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trienyl]piperazine-1-carboxylate
CID 146495665
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide
CID 140741496
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(6-methyl-5-prop-1-enyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 123197097
1,1,1,3,3,3-hexafluoropropan-2-yl 4-methyl-4-[methyl-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]amino]piperidine-1-carboxylate
CID 166814002
2-[4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazin-1-yl]-N-[(E)-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enylidene]amino]acetamide
CID 129055383
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-4-[(methylideneamino)-[(Z)-prop-1-enyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 156530475
1,1,1,3,3,3-hexafluoropropan-2-yl 4-phenylsulfanylpiperazine-1-carboxylate
CID 123834989
ethyl 4-[(E)-2-methylbut-2-enyl]piperazine-1-carboxylate
CID 783685
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-ethyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 155070841

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate (CID 156577413) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate is C=C/C=C\C(=C/C)CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate?
The InChIKey is UHWWRJBJQGMKIN-JWUPWDRQSA-N. The full InChI is InChI=1S/C16H20F6N2O2/c1-3-5-6-12(4-2)11-23-7-9-24(10-8-23)14(25)26-13(15(17,18)19)16(20,21)22/h3-6,13H,1,7-11H2,2H3/b6-5-,12-4+.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate has a molecular weight of 386.34 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]piperazine-1-carboxylate is sourced from PubChem (CID 156577413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).