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

C12H17F3IN3O — CID 75493779

IUPAC1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCc1ccccc1OCC(F)(F)F.I
InChIInChI=1S/C12H16F3N3O.HI/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);1H
InChIKeyBYNNZQDQQBGGGC-UHFFFAOYSA-N
MW403.19 g/mol
LogP2.54
Rot. Bonds4

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

1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 75493779) has the molecular formula C12H17F3IN3O and a molecular weight of 403.19 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID75493779
Molecular FormulaC12H17F3IN3O
Molecular Weight403.19 g/mol
Exact Mass403.04
IUPAC Name1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCc1ccccc1OCC(F)(F)F.I
InChIInChI=1S/C12H16F3N3O.HI/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);1H
InChIKeyBYNNZQDQQBGGGC-UHFFFAOYSA-N
XLogP2.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 52.54
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide 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;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 75493779) is 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NC)NCc1ccccc1OCC(F)(F)F.I.
What is the InChIKey of 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BYNNZQDQQBGGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O.HI/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);1H.
What are the key properties of 1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 403.19 g/mol, XLogP of 2.54, 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;hydroiodide is sourced from PubChem (CID 75493779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).