1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C12H17F3IN3 — CID 111420272

IUPAC1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)N(C)C.I
InChIInChI=1S/C12H16F3N3.HI/c1-16-11(18(2)3)17-8-9-4-6-10(7-5-9)12(13,14)15;/h4-7H,8H2,1-3H3,(H,16,17);1H
InChIKeyVRHBOYIGBFRTSL-UHFFFAOYSA-N
MW387.19 g/mol
LogP2.96
Rot. Bonds2

About 1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111420272) has the molecular formula C12H17F3IN3 and a molecular weight of 387.19 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111420272
Molecular FormulaC12H17F3IN3
Molecular Weight387.19 g/mol
Exact Mass387.04
IUPAC Name1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)N(C)C.I
InChIInChI=1S/C12H16F3N3.HI/c1-16-11(18(2)3)17-8-9-4-6-10(7-5-9)12(13,14)15;/h4-7H,8H2,1-3H3,(H,16,17);1H
InChIKeyVRHBOYIGBFRTSL-UHFFFAOYSA-N
XLogP2.96
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1,1,2-trimethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871925
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448
3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide
CID 111844886
N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111300019
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
2-methyl-1-prop-2-ynyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111419988
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000670
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
1,2-dimethyl-3-[(6-methyl-2-pyridinyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300126
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421216
3-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111300042
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420374

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111420272) is 1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(F)(F)F)cc1)N(C)C.I.
What is the InChIKey of 1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VRHBOYIGBFRTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3.HI/c1-16-11(18(2)3)17-8-9-4-6-10(7-5-9)12(13,14)15;/h4-7H,8H2,1-3H3,(H,16,17);1H.
What are the key properties of 1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 387.19 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111420272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).