2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate

C17H20F3NO3 — CID 164751310

IUPAC2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate
SMILESCC1CCC(c2ccccc2)N(C(=O)C(=O)OCC(F)(F)F)C1C
InChIInChI=1S/C17H20F3NO3/c1-11-8-9-14(13-6-4-3-5-7-13)21(12(11)2)15(22)16(23)24-10-17(18,19)20/h3-7,11-12,14H,8-10H2,1-2H3
InChIKeyUSWYLENTBVQEJY-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.48
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate

2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate (PubChem CID 164751310) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate
PubChem CID164751310
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate
SMILESCC1CCC(c2ccccc2)N(C(=O)C(=O)OCC(F)(F)F)C1C
InChIInChI=1S/C17H20F3NO3/c1-11-8-9-14(13-6-4-3-5-7-13)21(12(11)2)15(22)16(23)24-10-17(18,19)20/h3-7,11-12,14H,8-10H2,1-2H3
InChIKeyUSWYLENTBVQEJY-UHFFFAOYSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.48
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-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate (CID 164751310) is 2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate is CC1CCC(c2ccccc2)N(C(=O)C(=O)OCC(F)(F)F)C1C.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate?
The InChIKey is USWYLENTBVQEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-11-8-9-14(13-6-4-3-5-7-13)21(12(11)2)15(22)16(23)24-10-17(18,19)20/h3-7,11-12,14H,8-10H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate?
2,2,2-trifluoroethyl 2-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate has a molecular weight of 343.35 g/mol, XLogP of 3.48, 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-(2,3-dimethyl-6-phenylpiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 164751310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).