[4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate

C13H22F3NO4 — CID 22492945

IUPAC[4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCOCCCCCOC1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO4/c1-19-9-3-2-4-10-20-11-5-7-17(8-6-11)21-12(18)13(14,15)16/h11H,2-10H2,1H3
InChIKeyGPHRCIQQEPPYKD-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.30
Rot. Bonds8

About [4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate

[4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 22492945) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is [4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID22492945
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Name[4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCOCCCCCOC1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO4/c1-19-9-3-2-4-10-20-11-5-7-17(8-6-11)21-12(18)13(14,15)16/h11H,2-10H2,1H3
InChIKeyGPHRCIQQEPPYKD-UHFFFAOYSA-N
XLogP2.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate (CID 22492945) is [4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate is COCCCCCOC1CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GPHRCIQQEPPYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO4/c1-19-9-3-2-4-10-20-11-5-7-17(8-6-11)21-12(18)13(14,15)16/h11H,2-10H2,1H3.
What are the key properties of [4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 313.32 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxypentoxy)piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 22492945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).