2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone

C13H22F3NO3 — CID 110000344

IUPAC2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(C)(C)OCC(=O)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-12(2,3)20-8-10(18)17-6-4-9(5-7-17)11(19)13(14,15)16/h9,11,19H,4-8H2,1-3H3
InChIKeyQRFQNNXLSQKCQG-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.96
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone

2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone (PubChem CID 110000344) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
PubChem CID110000344
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone
SMILESCC(C)(C)OCC(=O)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO3/c1-12(2,3)20-8-10(18)17-6-4-9(5-7-17)11(19)13(14,15)16/h9,11,19H,4-8H2,1-3H3
InChIKeyQRFQNNXLSQKCQG-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone (CID 110000344) is 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone is CC(C)(C)OCC(=O)N1CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone?
The InChIKey is QRFQNNXLSQKCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-12(2,3)20-8-10(18)17-6-4-9(5-7-17)11(19)13(14,15)16/h9,11,19H,4-8H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone?
2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone has a molecular weight of 297.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110000344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).