1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide

C13H18BrF3IN3O — CID 119131389

IUPAC1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(O)C(F)(F)F)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C13H17BrF3N3O.HI/c1-18-12(19-7-11(21)13(15,16)17)20(2)8-9-5-3-4-6-10(9)14;/h3-6,11,21H,7-8H2,1-2H3,(H,18,19);1H
InChIKeyOQSIIUQXLUBORM-UHFFFAOYSA-N
MW496.11 g/mol
LogP3.00
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide

1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (PubChem CID 119131389) has the molecular formula C13H18BrF3IN3O and a molecular weight of 496.11 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
PubChem CID119131389
Molecular FormulaC13H18BrF3IN3O
Molecular Weight496.11 g/mol
Exact Mass494.96
IUPAC Name1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(O)C(F)(F)F)N(C)Cc1ccccc1Br.I
InChIInChI=1S/C13H17BrF3N3O.HI/c1-18-12(19-7-11(21)13(15,16)17)20(2)8-9-5-3-4-6-10(9)14;/h3-6,11,21H,7-8H2,1-2H3,(H,18,19);1H
InChIKeyOQSIIUQXLUBORM-UHFFFAOYSA-N
XLogP3.00
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.11
LogP ≤ 53.00
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-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)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

Related Compounds

1-[(2-bromophenyl)methyl]-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111276276
1-(furan-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119132284
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111276200
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
CID 119132004
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111276201
1-[(2-bromophenyl)methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethylguanidine
CID 111276007
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111276285
3-[(2-bromophenyl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 63901849
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111276045
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(1,3-thiazol-2-ylmethyl)guanidine;hydroiodide
CID 119131411
2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111275836

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide (CID 119131389) is 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is C/N=C(\NCC(O)C(F)(F)F)N(C)Cc1ccccc1Br.I.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
The InChIKey is OQSIIUQXLUBORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3O.HI/c1-18-12(19-7-11(21)13(15,16)17)20(2)8-9-5-3-4-6-10(9)14;/h3-6,11,21H,7-8H2,1-2H3,(H,18,19);1H.
What are the key properties of 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide?
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide has a molecular weight of 496.11 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 119131389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).