N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide

C13H18F3N3O — CID 76912554

IUPACN'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
SMILESCC(C)N(Cc1cccc(C(N)=NO)c1)CC(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-9(2)19(8-13(14,15)16)7-10-4-3-5-11(6-10)12(17)18-20/h3-6,9,20H,7-8H2,1-2H3,(H2,17,18)
InChIKeyCMYUOSWNRARFNE-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.55
Rot. Bonds5

About N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide

N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide (PubChem CID 76912554) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
PubChem CID76912554
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC NameN'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
SMILESCC(C)N(Cc1cccc(C(N)=NO)c1)CC(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-9(2)19(8-13(14,15)16)7-10-4-3-5-11(6-10)12(17)18-20/h3-6,9,20H,7-8H2,1-2H3,(H2,17,18)
InChIKeyCMYUOSWNRARFNE-UHFFFAOYSA-N
XLogP2.55
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.55
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-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide (CID 76912554) is N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide is CC(C)N(Cc1cccc(C(N)=NO)c1)CC(F)(F)F.
What is the InChIKey of N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is CMYUOSWNRARFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-9(2)19(8-13(14,15)16)7-10-4-3-5-11(6-10)12(17)18-20/h3-6,9,20H,7-8H2,1-2H3,(H2,17,18).
What are the key properties of N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide has a molecular weight of 289.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 76912554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).