4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one

C12H20F3NO2 — CID 79549187

IUPAC4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one
SMILESCC(O)CC1CCCCN1C(=O)CCC(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-9(17)8-10-4-2-3-7-16(10)11(18)5-6-12(13,14)15/h9-10,17H,2-8H2,1H3
InChIKeyAUYFSPZTDQYCCS-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.48
Rot. Bonds4

About 4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one (PubChem CID 79549187) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one
PubChem CID79549187
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one
SMILESCC(O)CC1CCCCN1C(=O)CCC(F)(F)F
InChIInChI=1S/C12H20F3NO2/c1-9(17)8-10-4-2-3-7-16(10)11(18)5-6-12(13,14)15/h9-10,17H,2-8H2,1H3
InChIKeyAUYFSPZTDQYCCS-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one (CID 79549187) is 4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one is CC(O)CC1CCCCN1C(=O)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one?
The InChIKey is AUYFSPZTDQYCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-9(17)8-10-4-2-3-7-16(10)11(18)5-6-12(13,14)15/h9-10,17H,2-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one has a molecular weight of 267.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[2-(2-hydroxypropyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 79549187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).