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

C12H23F3N4O — CID 103369399

IUPAC3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
SMILESCC(C)CN1CCN(CC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O/c1-9(2)7-18-3-5-19(6-4-18)8-10(11(16)17-20)12(13,14)15/h9-10,20H,3-8H2,1-2H3,(H2,16,17)
InChIKeyAQBNQAPXVXBXSX-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.18
Rot. Bonds5

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

3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide (PubChem CID 103369399) has the molecular formula C12H23F3N4O and a molecular weight of 296.34 g/mol. Its IUPAC name is 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
PubChem CID103369399
Molecular FormulaC12H23F3N4O
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC Name3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide
SMILESCC(C)CN1CCN(CC(C(N)=NO)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O/c1-9(2)7-18-3-5-19(6-4-18)8-10(11(16)17-20)12(13,14)15/h9-10,20H,3-8H2,1-2H3,(H2,16,17)
InChIKeyAQBNQAPXVXBXSX-UHFFFAOYSA-N
XLogP1.18
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1Z)-N'-Hydroxy-3-(4-methyl-1-piperazinyl)propanimidamide
CID 24692428
N'-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 55139613
N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 55139614
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 55201587
2-Methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
CID 62967357
N'-hydroxy-2-methyl-3-[4-(trifluoromethyl)piperidin-1-yl]propanimidamide
CID 65538059
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 76174765
N'-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 76209340
N'-hydroxy-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 76209341
3-[ethyl(2,2,2-trifluoroethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910344
3-[2,2-difluoroethyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910355
N'-hydroxy-2-methyl-3-[propyl(2,2,2-trifluoroethyl)amino]propanimidamide
CID 76912533

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide (CID 103369399) is 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide is CC(C)CN1CCN(CC(C(N)=NO)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
The InChIKey is AQBNQAPXVXBXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O/c1-9(2)7-18-3-5-19(6-4-18)8-10(11(16)17-20)12(13,14)15/h9-10,20H,3-8H2,1-2H3,(H2,16,17).
What are the key properties of 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide?
3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide has a molecular weight of 296.34 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]propanimidamide is sourced from PubChem (CID 103369399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).