[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde

C15H23F3INO4 — CID 159985937

IUPAC[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde
SMILESCC(=O)OC1CCN(C)CC1C(O)CC/C=C/I.O=CC(F)(F)F
InChIInChI=1S/C13H22INO3.C2HF3O/c1-10(16)18-13-6-8-15(2)9-11(13)12(17)5-3-4-7-14;3-2(4,5)1-6/h4,7,11-13,17H,3,5-6,8-9H2,1-2H3;1H/b7-4+;
InChIKeyOGIJIVKIMWKEAW-KQGICBIGSA-N
MW465.25 g/mol
LogP2.71
Rot. Bonds5

About [3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde

[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde (PubChem CID 159985937) has the molecular formula C15H23F3INO4 and a molecular weight of 465.25 g/mol. Its IUPAC name is [3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde
PubChem CID159985937
Molecular FormulaC15H23F3INO4
Molecular Weight465.25 g/mol
Exact Mass465.06
IUPAC Name[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde
SMILESCC(=O)OC1CCN(C)CC1C(O)CC/C=C/I.O=CC(F)(F)F
InChIInChI=1S/C13H22INO3.C2HF3O/c1-10(16)18-13-6-8-15(2)9-11(13)12(17)5-3-4-7-14;3-2(4,5)1-6/h4,7,11-13,17H,3,5-6,8-9H2,1-2H3;1H/b7-4+;
InChIKeyOGIJIVKIMWKEAW-KQGICBIGSA-N
XLogP2.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10499179
[3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10808683
[3-[(E)-5-iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674807
[3-[(E)-1-acetyloxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674819
[3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 59033115
[3-[(E)-5-(123I)iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 59033119
[3-(5-Iodo-1-methoxypent-4-enyl)-1-methylpiperidin-4-yl] acetate
CID 73455962
[3-(1-Acetyloxy-5-iodopent-4-enyl)-1-methylpiperidin-4-yl] acetate
CID 73455964
[3-(1-Hydroxy-5-iodopent-4-enyl)-1-methylpiperidin-4-yl] acetate
CID 85161170
[3-(5-(123I)iodo-1-methoxypent-4-enyl)-1-methylpiperidin-4-yl] acetate
CID 90769139
[3-(1-hydroxy-5-(123I)iodopent-4-enyl)-1-methylpiperidin-4-yl] acetate
CID 91275561
[3-(1-acetyloxy-5-(123I)iodopent-4-enyl)-1-methylpiperidin-4-yl] acetate
CID 91290748

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde?
The IUPAC name of [3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde (CID 159985937) is [3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for [3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for [3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde is CC(=O)OC1CCN(C)CC1C(O)CC/C=C/I.O=CC(F)(F)F.
What is the InChIKey of [3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde?
The InChIKey is OGIJIVKIMWKEAW-KQGICBIGSA-N. The full InChI is InChI=1S/C13H22INO3.C2HF3O/c1-10(16)18-13-6-8-15(2)9-11(13)12(17)5-3-4-7-14;3-2(4,5)1-6/h4,7,11-13,17H,3,5-6,8-9H2,1-2H3;1H/b7-4+;.
What are the key properties of [3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde?
[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde has a molecular weight of 465.25 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159985937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).