N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide

C6H12F3N3O — CID 77029333

IUPACN'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide
SMILESCC(CC(N)=NO)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O/c1-4(2-5(10)12-13)11-3-6(7,8)9/h4,11,13H,2-3H2,1H3,(H2,10,12)
InChIKeyAOMCVWRHHCTFJX-UHFFFAOYSA-N
MW199.18 g/mol
LogP0.66
Rot. Bonds4

About N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide

N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide (PubChem CID 77029333) has the molecular formula C6H12F3N3O and a molecular weight of 199.18 g/mol. Its IUPAC name is N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide
PubChem CID77029333
Molecular FormulaC6H12F3N3O
Molecular Weight199.18 g/mol
Exact Mass199.09
IUPAC NameN'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide
SMILESCC(CC(N)=NO)NCC(F)(F)F
InChIInChI=1S/C6H12F3N3O/c1-4(2-5(10)12-13)11-3-6(7,8)9/h4,11,13H,2-3H2,1H3,(H2,10,12)
InChIKeyAOMCVWRHHCTFJX-UHFFFAOYSA-N
XLogP0.66
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-(2,2,2-trifluoroethylamino)butanimidamide?
The IUPAC name of N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide (CID 77029333) is N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide.
What is the SMILES notation for N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide?
The canonical SMILES for N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide is CC(CC(N)=NO)NCC(F)(F)F.
What is the InChIKey of N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide?
The InChIKey is AOMCVWRHHCTFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3N3O/c1-4(2-5(10)12-13)11-3-6(7,8)9/h4,11,13H,2-3H2,1H3,(H2,10,12).
What are the key properties of N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide?
N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide has a molecular weight of 199.18 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-(2,2,2-trifluoroethylamino)butanimidamide is sourced from PubChem (CID 77029333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).