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

C12H23F3N4O2 — CID 77012153

IUPACN'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2/c1-2-10(11(16)17-20)19-5-3-18(4-6-19)7-8-21-9-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17)
InChIKeyYBDJVYWAIPGJIP-UHFFFAOYSA-N
MW312.34 g/mol
LogP0.71
Rot. Bonds7

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

N'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide (PubChem CID 77012153) has the molecular formula C12H23F3N4O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is N'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide
PubChem CID77012153
Molecular FormulaC12H23F3N4O2
Molecular Weight312.34 g/mol
Exact Mass312.18
IUPAC NameN'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide
SMILESCCC(C(N)=NO)N1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2/c1-2-10(11(16)17-20)19-5-3-18(4-6-19)7-8-21-9-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17)
InChIKeyYBDJVYWAIPGJIP-UHFFFAOYSA-N
XLogP0.71
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 ≤ 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-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide?
The IUPAC name of N'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide (CID 77012153) is N'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide is CCC(C(N)=NO)N1CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide?
The InChIKey is YBDJVYWAIPGJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O2/c1-2-10(11(16)17-20)19-5-3-18(4-6-19)7-8-21-9-12(13,14)15/h10,20H,2-9H2,1H3,(H2,16,17).
What are the key properties of N'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide?
N'-hydroxy-2-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide has a molecular weight of 312.34 g/mol, XLogP of 0.71, 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-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]butanimidamide is sourced from PubChem (CID 77012153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).