(2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide

C15H22F3N3O2 — CID 159131728

IUPAC(2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide
SMILESC[C@@H]1CNC[C@H](C)N1CC(F)(F)F.O=C(NO)c1ccccc1
InChIInChI=1S/C8H15F3N2.C7H7NO2/c1-6-3-12-4-7(2)13(6)5-8(9,10)11;9-7(8-10)6-4-2-1-3-5-6/h6-7,12H,3-5H2,1-2H3;1-5,10H,(H,8,9)/t6-,7+;
InChIKeyKGZCSSJNTHDXLM-UKMDXRBESA-N
MW333.35 g/mol
LogP2.04
Rot. Bonds2

About (2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide

(2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide (PubChem CID 159131728) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide
PubChem CID159131728
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name(2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide
SMILESC[C@@H]1CNC[C@H](C)N1CC(F)(F)F.O=C(NO)c1ccccc1
InChIInChI=1S/C8H15F3N2.C7H7NO2/c1-6-3-12-4-7(2)13(6)5-8(9,10)11;9-7(8-10)6-4-2-1-3-5-6/h6-7,12H,3-5H2,1-2H3;1-5,10H,(H,8,9)/t6-,7+;
InChIKeyKGZCSSJNTHDXLM-UKMDXRBESA-N
XLogP2.04
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;N-hydroxybenzamide
CID 175061214
N-hydroxybenzamide;nickel
CID 88846751
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CID 135269852
4-[[(3S,5R)-3,5-dimethyl-4-[[3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367172
benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine
CID 173423952
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
N-[2-[azetidin-3-yl(methyl)amino]-2-oxoethyl]benzamide
CID 66185921
4-(2-methylpiperazin-1-yl)sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119970062
4-[[2,6-dimethyl-4-(1-phenylethyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269536
2,6-dimethyl-1-(2,2,3,3,3-pentafluoropropyl)piperazine
CID 144741571
4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269730
3H-benzimidazol-5-yl-[(3R,5S)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 136588239

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide?
The IUPAC name of (2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide (CID 159131728) is (2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide?
The canonical SMILES for (2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide is C[C@@H]1CNC[C@H](C)N1CC(F)(F)F.O=C(NO)c1ccccc1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide?
The InChIKey is KGZCSSJNTHDXLM-UKMDXRBESA-N. The full InChI is InChI=1S/C8H15F3N2.C7H7NO2/c1-6-3-12-4-7(2)13(6)5-8(9,10)11;9-7(8-10)6-4-2-1-3-5-6/h6-7,12H,3-5H2,1-2H3;1-5,10H,(H,8,9)/t6-,7+;.
What are the key properties of (2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide?
(2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide has a molecular weight of 333.35 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-1-(2,2,2-trifluoroethyl)piperazine;N-hydroxybenzamide is sourced from PubChem (CID 159131728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).