1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide

C17H19F3IN3O — CID 111037945

IUPAC1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccccc2OC(F)(F)F)cc1C.I
InChIInChI=1S/C17H18F3N3O.HI/c1-11-7-8-14(9-12(11)2)23-16(21)22-10-13-5-3-4-6-15(13)24-17(18,19)20;/h3-9H,10H2,1-2H3,(H3,21,22,23);1H
InChIKeyOBNVEFFJXYHLND-UHFFFAOYSA-N
MW465.26 g/mol
LogP4.75
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111037945) has the molecular formula C17H19F3IN3O and a molecular weight of 465.26 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111037945
Molecular FormulaC17H19F3IN3O
Molecular Weight465.26 g/mol
Exact Mass465.05
IUPAC Name1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccccc2OC(F)(F)F)cc1C.I
InChIInChI=1S/C17H18F3N3O.HI/c1-11-7-8-14(9-12(11)2)23-16(21)22-10-13-5-3-4-6-15(13)24-17(18,19)20;/h3-9H,10H2,1-2H3,(H3,21,22,23);1H
InChIKeyOBNVEFFJXYHLND-UHFFFAOYSA-N
XLogP4.75
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 54.75
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'}

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Related Compounds

1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
2-[(2,3-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111045820
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959
1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037941
1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037930
2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 110062382
1-(3,4-dimethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052599
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111812917
1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038988
1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111824004
1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111076988

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111037945) is 1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccccc2OC(F)(F)F)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OBNVEFFJXYHLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O.HI/c1-11-7-8-14(9-12(11)2)23-16(21)22-10-13-5-3-4-6-15(13)24-17(18,19)20;/h3-9H,10H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 465.26 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111037945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).