(1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate

C13H22F3NO2 — CID 59203961

IUPAC(1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-10(2)12(13(14,15)16)19-11(18)6-9-17-7-4-3-5-8-17/h10,12H,3-9H2,1-2H3
InChIKeyLKIYTDMUIIYJMZ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.99
Rot. Bonds5

About (1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate

(1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate (PubChem CID 59203961) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate
PubChem CID59203961
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name(1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate
SMILESCC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-10(2)12(13(14,15)16)19-11(18)6-9-17-7-4-3-5-8-17/h10,12H,3-9H2,1-2H3
InChIKeyLKIYTDMUIIYJMZ-UHFFFAOYSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate?
The IUPAC name of (1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate (CID 59203961) is (1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate.
What is the SMILES notation for (1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate?
The canonical SMILES for (1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate is CC(C)C(OC(=O)CCN1CCCCC1)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate?
The InChIKey is LKIYTDMUIIYJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-10(2)12(13(14,15)16)19-11(18)6-9-17-7-4-3-5-8-17/h10,12H,3-9H2,1-2H3.
What are the key properties of (1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate?
(1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate has a molecular weight of 281.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-methylbutan-2-yl) 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 59203961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).