N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide

C13H18F3N3O2 — CID 76905179

IUPACN'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide
SMILESNC(CCN(CCOCC(F)(F)F)c1ccccc1)=NO
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)10-21-9-8-19(7-6-12(17)18-20)11-4-2-1-3-5-11/h1-5,20H,6-10H2,(H2,17,18)
InChIKeyFGEUAEJNXRHHSD-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.21
Rot. Bonds8

About N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide

N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide (PubChem CID 76905179) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide
PubChem CID76905179
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC NameN'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide
SMILESNC(CCN(CCOCC(F)(F)F)c1ccccc1)=NO
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)10-21-9-8-19(7-6-12(17)18-20)11-4-2-1-3-5-11/h1-5,20H,6-10H2,(H2,17,18)
InChIKeyFGEUAEJNXRHHSD-UHFFFAOYSA-N
XLogP2.21
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
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-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide (CID 76905179) is N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide is NC(CCN(CCOCC(F)(F)F)c1ccccc1)=NO.
What is the InChIKey of N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide?
The InChIKey is FGEUAEJNXRHHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c14-13(15,16)10-21-9-8-19(7-6-12(17)18-20)11-4-2-1-3-5-11/h1-5,20H,6-10H2,(H2,17,18).
What are the key properties of N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide?
N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide has a molecular weight of 305.30 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[N-[2-(2,2,2-trifluoroethoxy)ethyl]anilino]propanimidamide is sourced from PubChem (CID 76905179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).