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

C12H23F3N4O — CID 103370758

IUPAC3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(CC(C)(C)O)CC1)C(F)(F)F
InChIInChI=1S/C12H23F3N4O/c1-11(2,20)8-19-5-3-18(4-6-19)7-9(10(16)17)12(13,14)15/h9,20H,3-8H2,1-2H3,(H3,16,17)
InChIKeyVLAOATKMGOUHFR-UHFFFAOYSA-N
MW296.34 g/mol
LogP0.49
Rot. Bonds5

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

3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide (PubChem CID 103370758) has the molecular formula C12H23F3N4O and a molecular weight of 296.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
PubChem CID103370758
Molecular FormulaC12H23F3N4O
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC Name3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCN(CC(C)(C)O)CC1)C(F)(F)F
InChIInChI=1S/C12H23F3N4O/c1-11(2,20)8-19-5-3-18(4-6-19)7-9(10(16)17)12(13,14)15/h9,20H,3-8H2,1-2H3,(H3,16,17)
InChIKeyVLAOATKMGOUHFR-UHFFFAOYSA-N
XLogP0.49
TPSA76.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
CID 103369448
3,3,3-Trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanimidamide
CID 103370591
3,3,3-Trifluoro-2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]propanimidamide
CID 103370783
3,3,3-Trifluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]propanimidamide
CID 103370844
2-[[Ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 113808165
3-[4-(2-Hydroxy-2-methylpropyl)piperazin-1-yl]-2-methylpropanimidamide
CID 64340706
2-[4-(2-Hydroxy-2-methylpropyl)piperazin-1-yl]propanimidamide
CID 64340707
3-[4-(2-Hydroxy-2-methylpropyl)piperazin-1-yl]propanimidamide
CID 64340708
4-[4-(2-Hydroxy-2-methylpropyl)piperazin-1-yl]butanimidamide
CID 64340709
3-[4-(2-Hydroxy-2-methylpropyl)piperazin-1-yl]butanimidamide
CID 64341098
2-[4-(2-Hydroxy-2-methylpropyl)piperazin-1-yl]ethanimidamide
CID 64341474
N'-hydroxy-3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-methylpropanimidamide
CID 77033063

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide (CID 103370758) is 3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide is [H]/N=C(\N)C(CN1CCN(CC(C)(C)O)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
The InChIKey is VLAOATKMGOUHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O/c1-11(2,20)8-19-5-3-18(4-6-19)7-9(10(16)17)12(13,14)15/h9,20H,3-8H2,1-2H3,(H3,16,17).
What are the key properties of 3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide has a molecular weight of 296.34 g/mol, XLogP of 0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methyl]propanimidamide is sourced from PubChem (CID 103370758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).