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

C10H17F3N4O2 — CID 76979529

IUPACN'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILESCC(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=NO
InChIInChI=1S/C10H17F3N4O2/c1-7(8(14)15-19)9(18)17-4-2-16(3-5-17)6-10(11,12)13/h7,19H,2-6H2,1H3,(H2,14,15)
InChIKeyDVUHLVIGEIGNKD-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.08
Rot. Bonds3

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

N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (PubChem CID 76979529) has the molecular formula C10H17F3N4O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
PubChem CID76979529
Molecular FormulaC10H17F3N4O2
Molecular Weight282.27 g/mol
Exact Mass282.13
IUPAC NameN'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILESCC(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=NO
InChIInChI=1S/C10H17F3N4O2/c1-7(8(14)15-19)9(18)17-4-2-16(3-5-17)6-10(11,12)13/h7,19H,2-6H2,1H3,(H2,14,15)
InChIKeyDVUHLVIGEIGNKD-UHFFFAOYSA-N
XLogP0.08
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.08
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

CID 54987980
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CID 65531807
CID 65531807
CID 65532774
CID 65532774
CID 65713008
CID 65713008
CID 76174872
CID 76174872
CID 76204783
CID 76204783
CID 76910840
CID 76910840
CID 76912638
CID 76912638
CID 76917326
CID 76917326
CID 76923563
CID 76923563
CID 76923607
CID 76923607

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (CID 76979529) is N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is CC(C(=O)N1CCN(CC(F)(F)F)CC1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The InChIKey is DVUHLVIGEIGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O2/c1-7(8(14)15-19)9(18)17-4-2-16(3-5-17)6-10(11,12)13/h7,19H,2-6H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide has a molecular weight of 282.27 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 76979529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).