3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide

C12H23F3N4O2 — CID 103369448

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
SMILESCC(C)(O)CN1CCN(CC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2/c1-11(2,20)8-19-5-3-18(4-6-19)7-9(10(16)17-21)12(13,14)15/h9,20-21H,3-8H2,1-2H3,(H2,16,17)
InChIKeyAIKDWRJQBIJZNY-UHFFFAOYSA-N
MW312.34 g/mol
LogP0.30
Rot. Bonds5

About 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide

3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide (PubChem CID 103369448) has the molecular formula C12H23F3N4O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
PubChem CID103369448
Molecular FormulaC12H23F3N4O2
Molecular Weight312.34 g/mol
Exact Mass312.18
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
SMILESCC(C)(O)CN1CCN(CC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2/c1-11(2,20)8-19-5-3-18(4-6-19)7-9(10(16)17-21)12(13,14)15/h9,20-21H,3-8H2,1-2H3,(H2,16,17)
InChIKeyAIKDWRJQBIJZNY-UHFFFAOYSA-N
XLogP0.30
TPSA85.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
CID 76979186
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]propanimidamide
CID 103369207
3,3,3-trifluoro-N'-hydroxy-2-[(4-propylpiperazin-1-yl)methyl]propanimidamide
CID 103369231
2-[(4-ethylpiperazin-1-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369232
3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanimidamide
CID 103369268
3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
CID 103369399
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369401
2-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369965
3,3,3-trifluoro-N'-hydroxy-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]propanimidamide
CID 103370249
3,3,3-Trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
CID 103370758
2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 106148685
2-[(2,2-dimethylmorpholin-4-yl)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 113807948

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide (CID 103369448) is 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide is CC(C)(O)CN1CCN(CC(C(N)=NO)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
The InChIKey is AIKDWRJQBIJZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O2/c1-11(2,20)8-19-5-3-18(4-6-19)7-9(10(16)17-21)12(13,14)15/h9,20-21H,3-8H2,1-2H3,(H2,16,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide has a molecular weight of 312.34 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide is sourced from PubChem (CID 103369448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).