3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide

C12H19FIN3 — CID 111844886

IUPAC3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)N(C)C.I
InChIInChI=1S/C12H18FN3.HI/c1-9-5-6-10(7-11(9)13)8-15-12(14-2)16(3)4;/h5-7H,8H2,1-4H3,(H,14,15);1H
InChIKeyCLULWNCYHRXUBL-UHFFFAOYSA-N
MW351.21 g/mol
LogP2.39
Rot. Bonds2

About 3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide

3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide (PubChem CID 111844886) has the molecular formula C12H19FIN3 and a molecular weight of 351.21 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide
PubChem CID111844886
Molecular FormulaC12H19FIN3
Molecular Weight351.21 g/mol
Exact Mass351.06
IUPAC Name3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)N(C)C.I
InChIInChI=1S/C12H18FN3.HI/c1-9-5-6-10(7-11(9)13)8-15-12(14-2)16(3)4;/h5-7H,8H2,1-4H3,(H,14,15);1H
InChIKeyCLULWNCYHRXUBL-UHFFFAOYSA-N
XLogP2.39
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 52.39
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-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111846654
1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420272
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-[2-(dimethylamino)-4-methylpentyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846686
2-[3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111847078
2-[(3-fluoro-4-methylphenyl)methyl]-1,1-dimethylhydrazine
CID 83004165
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602426
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847343
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111847075
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111580780
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111846446

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide?
The IUPAC name of 3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide (CID 111844886) is 3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide?
The canonical SMILES for 3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide is C/N=C(/NCc1ccc(C)c(F)c1)N(C)C.I.
What is the InChIKey of 3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide?
The InChIKey is CLULWNCYHRXUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3.HI/c1-9-5-6-10(7-11(9)13)8-15-12(14-2)16(3)4;/h5-7H,8H2,1-4H3,(H,14,15);1H.
What are the key properties of 3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide?
3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide has a molecular weight of 351.21 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide is sourced from PubChem (CID 111844886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).