2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one

C13H23F3N2O2 — CID 58171858

IUPAC2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one
SMILESCN1CCN(C(=O)C(CO)C(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)9(8-19)11(20)18-6-5-17(4)10(7-18)13(14,15)16/h9-10,19H,5-8H2,1-4H3
InChIKeySXPHCYUEFMUZSC-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.35
Rot. Bonds2

About 2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one

2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one (PubChem CID 58171858) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one
PubChem CID58171858
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one
SMILESCN1CCN(C(=O)C(CO)C(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C13H23F3N2O2/c1-12(2,3)9(8-19)11(20)18-6-5-17(4)10(7-18)13(14,15)16/h9-10,19H,5-8H2,1-4H3
InChIKeySXPHCYUEFMUZSC-UHFFFAOYSA-N
XLogP1.35
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one (CID 58171858) is 2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one is CN1CCN(C(=O)C(CO)C(C)(C)C)CC1C(F)(F)F.
What is the InChIKey of 2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one?
The InChIKey is SXPHCYUEFMUZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-12(2,3)9(8-19)11(20)18-6-5-17(4)10(7-18)13(14,15)16/h9-10,19H,5-8H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one?
2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one has a molecular weight of 296.33 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3,3-dimethyl-1-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 58171858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).