1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone

C14H17F3N2O2 — CID 59815615

IUPAC1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(Cc2ccccc2)CC1CO)C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)13(21)19-7-6-18(9-12(19)10-20)8-11-4-2-1-3-5-11/h1-5,12,20H,6-10H2
InChIKeyXIPUTOOZUGJRJO-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.25
Rot. Bonds3

About 1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 59815615) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID59815615
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCN(Cc2ccccc2)CC1CO)C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)13(21)19-7-6-18(9-12(19)10-20)8-11-4-2-1-3-5-11/h1-5,12,20H,6-10H2
InChIKeyXIPUTOOZUGJRJO-UHFFFAOYSA-N
XLogP1.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Benzylpiperazin-1-yl)-2,2,2-trifluoroethan-1-one
CID 5216003
[(2R)-1,4-dibenzylpiperazin-2-yl]methanol
CID 9994741
1-(4-Fluorobenzyl)-4-(2-Hydroxyethyl)Piperazine
CID 693807
2-{1-Isobutyl-4-[4-(trifluoromethyl)benzyl]-2-piperazinyl}ethanol
CID 16190721
2-[4-Cyclobutyl-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol
CID 23723610
(2R)-1-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10759867
2-{1-(3-Methylbutyl)-4-[4-(trifluoromethyl)benzyl]-2-piperazinyl}ethanol
CID 16188375
4-((2-Fluorophenyl)methyl)-1-piperazineethanol
CID 2795688
6-Hydroxy-1-(2-phenylethyl)-4-(phenylmethyl)-2-piperazinone
CID 21599360
(2R)-1-[(3R)-4-benzyl-3-methylpiperazin-1-yl]-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10687855
(1-Benzyl-4-methylpiperazin-2-yl)methanol
CID 76675584
2-[4-(3-Fluorobenzyl)piperazino]ethan-1-ol
CID 735735

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone (CID 59815615) is 1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCN(Cc2ccccc2)CC1CO)C(F)(F)F.
What is the InChIKey of 1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is XIPUTOOZUGJRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)13(21)19-7-6-18(9-12(19)10-20)8-11-4-2-1-3-5-11/h1-5,12,20H,6-10H2.
What are the key properties of 1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 302.30 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-2-(hydroxymethyl)piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59815615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).