[4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate

C13H23F3N2O2 — CID 174695163

IUPAC[4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CNCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)11(19)20-18-6-4-10(5-7-18)8-17-9-13(14,15)16/h10,17H,4-9H2,1-3H3
InChIKeyXHWDRLQWEOPQPQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.35
Rot. Bonds4

About [4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174695163) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is [4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174695163
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name[4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(CNCC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)11(19)20-18-6-4-10(5-7-18)8-17-9-13(14,15)16/h10,17H,4-9H2,1-3H3
InChIKeyXHWDRLQWEOPQPQ-UHFFFAOYSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174695163) is [4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(CNCC(F)(F)F)CC1.
What is the InChIKey of [4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is XHWDRLQWEOPQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-12(2,3)11(19)20-18-6-4-10(5-7-18)8-17-9-13(14,15)16/h10,17H,4-9H2,1-3H3.
What are the key properties of [4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 296.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2,2-trifluoroethylamino)methyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174695163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).