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

C10H19F3N4O — CID 76979186

IUPACN'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILESCC(CN1CCN(CC(F)(F)F)CC1)C(N)=NO
InChIInChI=1S/C10H19F3N4O/c1-8(9(14)15-18)6-16-2-4-17(5-3-16)7-10(11,12)13/h8,18H,2-7H2,1H3,(H2,14,15)
InChIKeyPPMAEFKLFBNMGW-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.55
Rot. Bonds4

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

N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (PubChem CID 76979186) has the molecular formula C10H19F3N4O and a molecular weight of 268.28 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
PubChem CID76979186
Molecular FormulaC10H19F3N4O
Molecular Weight268.28 g/mol
Exact Mass268.15
IUPAC NameN'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
SMILESCC(CN1CCN(CC(F)(F)F)CC1)C(N)=NO
InChIInChI=1S/C10H19F3N4O/c1-8(9(14)15-18)6-16-2-4-17(5-3-16)7-10(11,12)13/h8,18H,2-7H2,1H3,(H2,14,15)
InChIKeyPPMAEFKLFBNMGW-UHFFFAOYSA-N
XLogP0.55
TPSA65.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide (CID 76979186) is N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is CC(CN1CCN(CC(F)(F)F)CC1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
The InChIKey is PPMAEFKLFBNMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N4O/c1-8(9(14)15-18)6-16-2-4-17(5-3-16)7-10(11,12)13/h8,18H,2-7H2,1H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide?
N'-hydroxy-2-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide has a molecular weight of 268.28 g/mol, XLogP of 0.55, 4 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-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 76979186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).