2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide

C17H18FIN4 — CID 111803255

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(C#N)cc2F)cc1C.I
InChIInChI=1S/C17H17FN4.HI/c1-11-3-6-15(7-12(11)2)22-17(20)21-10-14-5-4-13(9-19)8-16(14)18;/h3-8H,10H2,1-2H3,(H3,20,21,22);1H
InChIKeyKYFJRDRNJVLVQG-UHFFFAOYSA-N
MW424.26 g/mol
LogP3.86
Rot. Bonds3

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

2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111803255) has the molecular formula C17H18FIN4 and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
PubChem CID111803255
Molecular FormulaC17H18FIN4
Molecular Weight424.26 g/mol
Exact Mass424.06
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(C#N)cc2F)cc1C.I
InChIInChI=1S/C17H17FN4.HI/c1-11-3-6-15(7-12(11)2)22-17(20)21-10-14-5-4-13(9-19)8-16(14)18;/h3-8H,10H2,1-2H3,(H3,20,21,22);1H
InChIKeyKYFJRDRNJVLVQG-UHFFFAOYSA-N
XLogP3.86
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 53.86
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

2-[(5-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111821501
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111803287
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959
2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111803275
2-[2-(2,4-difluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111801585
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111810452
2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111821545
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126215267

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide (CID 111803255) is 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccc(C#N)cc2F)cc1C.I.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is KYFJRDRNJVLVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4.HI/c1-11-3-6-15(7-12(11)2)22-17(20)21-10-14-5-4-13(9-19)8-16(14)18;/h3-8H,10H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 424.26 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111803255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).