ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol

C16H26F3NO2 — CID 177032679

IUPACethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol
SMILESC=C/C(=C\C(OC(F)(F)F)=C(/C)O)CN1CCCCC1.CC
InChIInChI=1S/C14H20F3NO2.C2H6/c1-3-12(10-18-7-5-4-6-8-18)9-13(11(2)19)20-14(15,16)17;1-2/h3,9,19H,1,4-8,10H2,2H3;1-2H3/b12-9+,13-11-;
InChIKeyYAWNWMOBEDYGAB-XOGYLIGOSA-N
MW321.38 g/mol
LogP4.94
Rot. Bonds5

About ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol

ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol (PubChem CID 177032679) has the molecular formula C16H26F3NO2 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol.

Molecular Properties

Compound Nameethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol
PubChem CID177032679
Molecular FormulaC16H26F3NO2
Molecular Weight321.38 g/mol
Exact Mass321.19
IUPAC Nameethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol
SMILESC=C/C(=C\C(OC(F)(F)F)=C(/C)O)CN1CCCCC1.CC
InChIInChI=1S/C14H20F3NO2.C2H6/c1-3-12(10-18-7-5-4-6-8-18)9-13(11(2)19)20-14(15,16)17;1-2/h3,9,19H,1,4-8,10H2,2H3;1-2H3/b12-9+,13-11-;
InChIKeyYAWNWMOBEDYGAB-XOGYLIGOSA-N
XLogP4.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.94
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

ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine
CID 143394648
1-[(2E)-2-(1-fluoroethenyl)-3-methoxypenta-2,4-dienyl]piperidine
CID 144301948
1-[(2E,4Z)-2-(1-fluoroethenyl)-3-methoxyhexa-2,4-dienyl]-3-methyl-5-(trifluoromethyl)piperidine
CID 144347147
(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol
CID 177032680

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol?
The IUPAC name of ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol (CID 177032679) is ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol.
What is the SMILES notation for ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol?
The canonical SMILES for ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol is C=C/C(=C\C(OC(F)(F)F)=C(/C)O)CN1CCCCC1.CC.
What is the InChIKey of ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol?
The InChIKey is YAWNWMOBEDYGAB-XOGYLIGOSA-N. The full InChI is InChI=1S/C14H20F3NO2.C2H6/c1-3-12(10-18-7-5-4-6-8-18)9-13(11(2)19)20-14(15,16)17;1-2/h3,9,19H,1,4-8,10H2,2H3;1-2H3/b12-9+,13-11-;.
What are the key properties of ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol?
ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol has a molecular weight of 321.38 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol is sourced from PubChem (CID 177032679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).