N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide

C8H14F3N3O2 — CID 121203278

IUPACN'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
SMILESCOC1(C(F)(F)F)CCN(C/C(N)=N/O)C1
InChIInChI=1S/C8H14F3N3O2/c1-16-7(8(9,10)11)2-3-14(5-7)4-6(12)13-15/h15H,2-5H2,1H3,(H2,12,13)
InChIKeyUFEMDGVHMVDGNJ-UHFFFAOYSA-N
MW241.21 g/mol
LogP0.39
Rot. Bonds3

About N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide

N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide (PubChem CID 121203278) has the molecular formula C8H14F3N3O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
PubChem CID121203278
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC NameN'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide
SMILESCOC1(C(F)(F)F)CCN(C/C(N)=N/O)C1
InChIInChI=1S/C8H14F3N3O2/c1-16-7(8(9,10)11)2-3-14(5-7)4-6(12)13-15/h15H,2-5H2,1H3,(H2,12,13)
InChIKeyUFEMDGVHMVDGNJ-UHFFFAOYSA-N
XLogP0.39
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide (CID 121203278) is N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide is COC1(C(F)(F)F)CCN(C/C(N)=N/O)C1.
What is the InChIKey of N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide?
The InChIKey is UFEMDGVHMVDGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c1-16-7(8(9,10)11)2-3-14(5-7)4-6(12)13-15/h15H,2-5H2,1H3,(H2,12,13).
What are the key properties of N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide?
N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide has a molecular weight of 241.21 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]ethanimidamide is sourced from PubChem (CID 121203278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).