N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide

C9H18F3N3O2 — CID 77028926

IUPACN'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide
SMILESCCC(CC(N)=NO)NCCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c1-2-7(5-8(13)15-16)14-3-4-17-6-9(10,11)12/h7,14,16H,2-6H2,1H3,(H2,13,15)
InChIKeyARSYOMFTHDHYRN-UHFFFAOYSA-N
MW257.26 g/mol
LogP1.07
Rot. Bonds8

About N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide

N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide (PubChem CID 77028926) has the molecular formula C9H18F3N3O2 and a molecular weight of 257.26 g/mol. Its IUPAC name is N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide
PubChem CID77028926
Molecular FormulaC9H18F3N3O2
Molecular Weight257.26 g/mol
Exact Mass257.14
IUPAC NameN'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide
SMILESCCC(CC(N)=NO)NCCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O2/c1-2-7(5-8(13)15-16)14-3-4-17-6-9(10,11)12/h7,14,16H,2-6H2,1H3,(H2,13,15)
InChIKeyARSYOMFTHDHYRN-UHFFFAOYSA-N
XLogP1.07
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide?
The IUPAC name of N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide (CID 77028926) is N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide is CCC(CC(N)=NO)NCCOCC(F)(F)F.
What is the InChIKey of N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide?
The InChIKey is ARSYOMFTHDHYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2/c1-2-7(5-8(13)15-16)14-3-4-17-6-9(10,11)12/h7,14,16H,2-6H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide?
N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide has a molecular weight of 257.26 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanimidamide is sourced from PubChem (CID 77028926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).