N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide

C8H16F3N3O — CID 76915306

IUPACN'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide
SMILESCC(C)N(CC(F)(F)F)C(C)C(N)=NO
InChIInChI=1S/C8H16F3N3O/c1-5(2)14(4-8(9,10)11)6(3)7(12)13-15/h5-6,15H,4H2,1-3H3,(H2,12,13)
InChIKeyDMJLTHGNPSGBSL-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.39
Rot. Bonds4

About N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide

N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide (PubChem CID 76915306) has the molecular formula C8H16F3N3O and a molecular weight of 227.23 g/mol. Its IUPAC name is N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide
PubChem CID76915306
Molecular FormulaC8H16F3N3O
Molecular Weight227.23 g/mol
Exact Mass227.12
IUPAC NameN'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide
SMILESCC(C)N(CC(F)(F)F)C(C)C(N)=NO
InChIInChI=1S/C8H16F3N3O/c1-5(2)14(4-8(9,10)11)6(3)7(12)13-15/h5-6,15H,4H2,1-3H3,(H2,12,13)
InChIKeyDMJLTHGNPSGBSL-UHFFFAOYSA-N
XLogP1.39
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.39
H-Bond Donors ≤ 52
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-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide (CID 76915306) is N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide is CC(C)N(CC(F)(F)F)C(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide?
The InChIKey is DMJLTHGNPSGBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O/c1-5(2)14(4-8(9,10)11)6(3)7(12)13-15/h5-6,15H,4H2,1-3H3,(H2,12,13).
What are the key properties of N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide?
N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide has a molecular weight of 227.23 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanimidamide is sourced from PubChem (CID 76915306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).