3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide

C13H18F3N3O — CID 62966526

IUPAC3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-19(5-6-20-9-13(14,15)16)8-10-3-2-4-11(7-10)12(17)18/h2-4,7H,5-6,8-9H2,1H3,(H3,17,18)
InChIKeyKUHMDIVTVYGLAE-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.98
Rot. Bonds7

About 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide

3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide (PubChem CID 62966526) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide
PubChem CID62966526
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN(C)CCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-19(5-6-20-9-13(14,15)16)8-10-3-2-4-11(7-10)12(17)18/h2-4,7H,5-6,8-9H2,1H3,(H3,17,18)
InChIKeyKUHMDIVTVYGLAE-UHFFFAOYSA-N
XLogP1.98
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzenecarboximidamide
CID 64566293
3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide
CID 62971703
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
3-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzenecarboximidamide
CID 106725441
3-[[(2,6-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 114930355
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 61491165
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
CID 82926171
3-[[(3-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 103038171
3-[[(2-bromo-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62967389
3-[[(2-chloro-4-fluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 62968244

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide (CID 62966526) is 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN(C)CCOCC(F)(F)F)c1.
What is the InChIKey of 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide?
The InChIKey is KUHMDIVTVYGLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-19(5-6-20-9-13(14,15)16)8-10-3-2-4-11(7-10)12(17)18/h2-4,7H,5-6,8-9H2,1H3,(H3,17,18).
What are the key properties of 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide?
3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide has a molecular weight of 289.30 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 62966526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).