2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

C16H18F2IN3 — CID 111800959

IUPAC2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cc(F)ccc2F)cc1C.I
InChIInChI=1S/C16H17F2N3.HI/c1-10-3-5-14(7-11(10)2)21-16(19)20-9-12-8-13(17)4-6-15(12)18;/h3-8H,9H2,1-2H3,(H3,19,20,21);1H
InChIKeyWUGXQZPAGNNNDR-UHFFFAOYSA-N
MW417.24 g/mol
LogP4.13
Rot. Bonds3

About 2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111800959) has the molecular formula C16H18F2IN3 and a molecular weight of 417.24 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
PubChem CID111800959
Molecular FormulaC16H18F2IN3
Molecular Weight417.24 g/mol
Exact Mass417.05
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cc(F)ccc2F)cc1C.I
InChIInChI=1S/C16H17F2N3.HI/c1-10-3-5-14(7-11(10)2)21-16(19)20-9-12-8-13(17)4-6-15(12)18;/h3-8H,9H2,1-2H3,(H3,19,20,21);1H
InChIKeyWUGXQZPAGNNNDR-UHFFFAOYSA-N
XLogP4.13
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 54.13
H-Bond Donors ≤ 52
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

2-[(5-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111821501
2-[2-(2,4-difluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111801585
2-[(2,5-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111800997
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111810452
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111803255
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111752239
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111752240
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
1-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058051
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-[(2,3-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111045820

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (CID 111800959) is 2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2cc(F)ccc2F)cc1C.I.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is WUGXQZPAGNNNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3.HI/c1-10-3-5-14(7-11(10)2)21-16(19)20-9-12-8-13(17)4-6-15(12)18;/h3-8H,9H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 417.24 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111800959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).