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

C12H23F3N4O2 — CID 77012097

IUPACN'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2/c1-11(2,10(16)17-20)19-5-3-18(4-6-19)7-8-21-9-12(13,14)15/h20H,3-9H2,1-2H3,(H2,16,17)
InChIKeyJEJCOFJCUFHNQP-UHFFFAOYSA-N
MW312.34 g/mol
LogP0.71
Rot. Bonds6

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

N'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide (PubChem CID 77012097) has the molecular formula C12H23F3N4O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide
PubChem CID77012097
Molecular FormulaC12H23F3N4O2
Molecular Weight312.34 g/mol
Exact Mass312.18
IUPAC NameN'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide
SMILESCC(C)(C(N)=NO)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2/c1-11(2,10(16)17-20)19-5-3-18(4-6-19)7-8-21-9-12(13,14)15/h20H,3-9H2,1-2H3,(H2,16,17)
InChIKeyJEJCOFJCUFHNQP-UHFFFAOYSA-N
XLogP0.71
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide (CID 77012097) is N'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide is CC(C)(C(N)=NO)N1CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide?
The InChIKey is JEJCOFJCUFHNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O2/c1-11(2,10(16)17-20)19-5-3-18(4-6-19)7-8-21-9-12(13,14)15/h20H,3-9H2,1-2H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide?
N'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide has a molecular weight of 312.34 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanimidamide is sourced from PubChem (CID 77012097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).