1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C12H16F3N3O — CID 75493780

IUPAC1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccccc1OCC(F)(F)F
InChIInChI=1S/C12H16F3N3O/c1-16-11(17-2)18-7-9-5-3-4-6-10(9)19-8-12(13,14)15/h3-6H,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyQROJQOAOALZWRQ-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.92
Rot. Bonds4

About 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 75493780) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID75493780
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NC)NCc1ccccc1OCC(F)(F)F
InChIInChI=1S/C12H16F3N3O/c1-16-11(17-2)18-7-9-5-3-4-6-10(9)19-8-12(13,14)15/h3-6H,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyQROJQOAOALZWRQ-UHFFFAOYSA-N
XLogP1.92
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 75493780) is 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(\NC)NCc1ccccc1OCC(F)(F)F.
What is the InChIKey of 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is QROJQOAOALZWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-16-11(17-2)18-7-9-5-3-4-6-10(9)19-8-12(13,14)15/h3-6H,7-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 275.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 75493780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).