4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane

C28H50F3NO — CID 145108002

IUPAC4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane
SMILESC=C/C=C(C(=C/C)\OCCN1CCC(C)(C)CC1)/C(F)(F)F.CC(C)C.CC1CCCCC1
InChIInChI=1S/C17H26F3NO.C7H14.C4H10/c1-5-7-14(17(18,19)20)15(6-2)22-13-12-21-10-8-16(3,4)9-11-21;1-7-5-3-2-4-6-7;1-4(2)3/h5-7H,1,8-13H2,2-4H3;7H,2-6H2,1H3;4H,1-3H3/b14-7+,15-6+;;
InChIKeyRNWVJLNCAYIPHP-MUQJANMTSA-N
MW473.71 g/mol
LogP8.95
Rot. Bonds6

About 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane

4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane (PubChem CID 145108002) has the molecular formula C28H50F3NO and a molecular weight of 473.71 g/mol. Its IUPAC name is 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane.

Molecular Properties

Compound Name4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane
PubChem CID145108002
Molecular FormulaC28H50F3NO
Molecular Weight473.71 g/mol
Exact Mass473.38
IUPAC Name4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane
SMILESC=C/C=C(C(=C/C)\OCCN1CCC(C)(C)CC1)/C(F)(F)F.CC(C)C.CC1CCCCC1
InChIInChI=1S/C17H26F3NO.C7H14.C4H10/c1-5-7-14(17(18,19)20)15(6-2)22-13-12-21-10-8-16(3,4)9-11-21;1-7-5-3-2-4-6-7;1-4(2)3/h5-7H,1,8-13H2,2-4H3;7H,2-6H2,1H3;4H,1-3H3/b14-7+,15-6+;;
InChIKeyRNWVJLNCAYIPHP-MUQJANMTSA-N
XLogP8.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.71
LogP ≤ 58.95
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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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane?
The IUPAC name of 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane (CID 145108002) is 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane.
What is the SMILES notation for 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane?
The canonical SMILES for 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane is C=C/C=C(C(=C/C)\OCCN1CCC(C)(C)CC1)/C(F)(F)F.CC(C)C.CC1CCCCC1.
What is the InChIKey of 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane?
The InChIKey is RNWVJLNCAYIPHP-MUQJANMTSA-N. The full InChI is InChI=1S/C17H26F3NO.C7H14.C4H10/c1-5-7-14(17(18,19)20)15(6-2)22-13-12-21-10-8-16(3,4)9-11-21;1-7-5-3-2-4-6-7;1-4(2)3/h5-7H,1,8-13H2,2-4H3;7H,2-6H2,1H3;4H,1-3H3/b14-7+,15-6+;;.
What are the key properties of 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane?
4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane has a molecular weight of 473.71 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[2-[(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-3-yl]oxyethyl]piperidine;methylcyclohexane;2-methylpropane is sourced from PubChem (CID 145108002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).