N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide

C12H23F3N4O2 — CID 77100310

IUPACN'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(CCOC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2/c1-2-3-10(11(16)17-20)19-6-4-18(5-7-19)8-9-21-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17)
InChIKeyZPRMVMKAOYIWRU-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.06
Rot. Bonds7

About N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide

N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide (PubChem CID 77100310) has the molecular formula C12H23F3N4O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide
PubChem CID77100310
Molecular FormulaC12H23F3N4O2
Molecular Weight312.34 g/mol
Exact Mass312.18
IUPAC NameN'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide
SMILESCCCC(C(N)=NO)N1CCN(CCOC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2/c1-2-3-10(11(16)17-20)19-6-4-18(5-7-19)8-9-21-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17)
InChIKeyZPRMVMKAOYIWRU-UHFFFAOYSA-N
XLogP1.06
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide?
The IUPAC name of N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide (CID 77100310) is N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide is CCCC(C(N)=NO)N1CCN(CCOC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide?
The InChIKey is ZPRMVMKAOYIWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O2/c1-2-3-10(11(16)17-20)19-6-4-18(5-7-19)8-9-21-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide?
N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide has a molecular weight of 312.34 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]pentanimidamide is sourced from PubChem (CID 77100310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).