ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine

C16H26F3NO — CID 143394648

IUPACethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine
SMILESC=C/C(=C\C(=C/C)OC1CCN(C)CC1)C(F)(F)F.CC
InChIInChI=1S/C14H20F3NO.C2H6/c1-4-11(14(15,16)17)10-12(5-2)19-13-6-8-18(3)9-7-13;1-2/h4-5,10,13H,1,6-9H2,2-3H3;1-2H3/b11-10+,12-5+;
InChIKeyHEETTZJTANNMDF-BRGFGOPISA-N
MW305.38 g/mol
LogP4.70
Rot. Bonds4

About ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine

ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine (PubChem CID 143394648) has the molecular formula C16H26F3NO and a molecular weight of 305.38 g/mol. Its IUPAC name is ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine.

Molecular Properties

Compound Nameethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine
PubChem CID143394648
Molecular FormulaC16H26F3NO
Molecular Weight305.38 g/mol
Exact Mass305.20
IUPAC Nameethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine
SMILESC=C/C(=C\C(=C/C)OC1CCN(C)CC1)C(F)(F)F.CC
InChIInChI=1S/C14H20F3NO.C2H6/c1-4-11(14(15,16)17)10-12(5-2)19-13-6-8-18(3)9-7-13;1-2/h4-5,10,13H,1,6-9H2,2-3H3;1-2H3/b11-10+,12-5+;
InChIKeyHEETTZJTANNMDF-BRGFGOPISA-N
XLogP4.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-Ethyl-4-(2-ethyl-6,6,6-trifluoro-5-methylhexa-2,4-dienoxy)piperidine
CID 90703251
4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxy-1-(2,2,2-trifluoroethyl)piperidine
CID 139437788
1-methyl-4-[(3Z)-5-(trifluoromethoxymethyl)hexa-1,3,5-trien-2-yl]oxypiperidine
CID 142009799
(4E,6Z)-N,N,4,5-tetramethyl-3-[4-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-yl]oxynona-4,6,8-trien-1-amine
CID 142961733
1-[(2E,4Z)-2-(1-fluoroethenyl)-3-methoxyhexa-2,4-dienyl]-3-methyl-5-(trifluoromethyl)piperidine
CID 144347147
Ethane;1-methyl-4-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxypiperidine
CID 168168416
ethane;(2Z,4E)-5-(piperidin-1-ylmethyl)-3-(trifluoromethoxy)hepta-2,4,6-trien-2-ol
CID 177032679
1-Methyl-4-[5-(trifluoromethoxy)cyclohepta-1,3,4,6-tetraen-1-yl]oxypiperidine
CID 142206696
1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine
CID 143394649
1-Butyl-4-(5-fluorocyclohepta-1,4,6-trien-1-yl)oxypiperidine
CID 143502498
1-Ethyl-4-(5-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)oxypiperidine
CID 143502855
1-Methyl-4-[6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]oxypiperidine
CID 168168417

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine?
The IUPAC name of ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine (CID 143394648) is ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine.
What is the SMILES notation for ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine?
The canonical SMILES for ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine is C=C/C(=C\C(=C/C)OC1CCN(C)CC1)C(F)(F)F.CC.
What is the InChIKey of ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine?
The InChIKey is HEETTZJTANNMDF-BRGFGOPISA-N. The full InChI is InChI=1S/C14H20F3NO.C2H6/c1-4-11(14(15,16)17)10-12(5-2)19-13-6-8-18(3)9-7-13;1-2/h4-5,10,13H,1,6-9H2,2-3H3;1-2H3/b11-10+,12-5+;.
What are the key properties of ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine?
ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine has a molecular weight of 305.38 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxypiperidine is sourced from PubChem (CID 143394648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).