2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate

C16H18F3NO3 — CID 164753686

IUPAC2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
SMILESCC1CCC(c2ccccc2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C16H18F3NO3/c1-11-7-8-13(12-5-3-2-4-6-12)20(9-11)14(21)15(22)23-10-16(17,18)19/h2-6,11,13H,7-10H2,1H3
InChIKeyLJMDEBRZEQECIM-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.09
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate

2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate (PubChem CID 164753686) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
PubChem CID164753686
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
SMILESCC1CCC(c2ccccc2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C16H18F3NO3/c1-11-7-8-13(12-5-3-2-4-6-12)20(9-11)14(21)15(22)23-10-16(17,18)19/h2-6,11,13H,7-10H2,1H3
InChIKeyLJMDEBRZEQECIM-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate (CID 164753686) is 2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate is CC1CCC(c2ccccc2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate?
The InChIKey is LJMDEBRZEQECIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-11-7-8-13(12-5-3-2-4-6-12)20(9-11)14(21)15(22)23-10-16(17,18)19/h2-6,11,13H,7-10H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate?
2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate has a molecular weight of 329.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 164753686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).