ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate

C16H18F3NO3 — CID 91747737

IUPACethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H18F3NO3/c1-2-23-14(22)15(12-6-4-3-5-7-12)8-10-20(11-9-15)13(21)16(17,18)19/h3-7H,2,8-11H2,1H3
InChIKeyXSXUXQLWBSGECH-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.67
Rot. Bonds3

About ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate

ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate (PubChem CID 91747737) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate
PubChem CID91747737
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nameethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H18F3NO3/c1-2-23-14(22)15(12-6-4-3-5-7-12)8-10-20(11-9-15)13(21)16(17,18)19/h3-7H,2,8-11H2,1H3
InChIKeyXSXUXQLWBSGECH-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate (CID 91747737) is ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate?
The InChIKey is XSXUXQLWBSGECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-2-23-14(22)15(12-6-4-3-5-7-12)8-10-20(11-9-15)13(21)16(17,18)19/h3-7H,2,8-11H2,1H3.
What are the key properties of ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate?
ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate has a molecular weight of 329.32 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate is sourced from PubChem (CID 91747737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).