2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one

C13H22F3NO2 — CID 58171959

IUPAC2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)C(CO)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-12(2,3)10(8-18)11(19)17-6-4-5-9(7-17)13(14,15)16/h9-10,18H,4-8H2,1-3H3
InChIKeyBBEZZMCEOHUHAC-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.44
Rot. Bonds2

About 2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one

2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one (PubChem CID 58171959) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
PubChem CID58171959
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)C(CO)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-12(2,3)10(8-18)11(19)17-6-4-5-9(7-17)13(14,15)16/h9-10,18H,4-8H2,1-3H3
InChIKeyBBEZZMCEOHUHAC-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one (CID 58171959) is 2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one is CC(C)(C)C(CO)C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The InChIKey is BBEZZMCEOHUHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-12(2,3)10(8-18)11(19)17-6-4-5-9(7-17)13(14,15)16/h9-10,18H,4-8H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one?
2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one has a molecular weight of 281.32 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,3-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 58171959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).