2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

C16H16FIN4O — CID 111821560

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1cc(C#N)ccc1F.I
InChIInChI=1S/C16H15FN4O.HI/c1-22-15-5-3-2-4-14(15)21-16(19)20-10-12-8-11(9-18)6-7-13(12)17;/h2-8H,10H2,1H3,(H3,19,20,21);1H
InChIKeyOYFPZVSGMHJUGH-UHFFFAOYSA-N
MW426.23 g/mol
LogP3.25
Rot. Bonds4

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111821560) has the molecular formula C16H16FIN4O and a molecular weight of 426.23 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111821560
Molecular FormulaC16H16FIN4O
Molecular Weight426.23 g/mol
Exact Mass426.04
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1cc(C#N)ccc1F.I
InChIInChI=1S/C16H15FN4O.HI/c1-22-15-5-3-2-4-14(15)21-16(19)20-10-12-8-11(9-18)6-7-13(12)17;/h2-8H,10H2,1H3,(H3,19,20,21);1H
InChIKeyOYFPZVSGMHJUGH-UHFFFAOYSA-N
XLogP3.25
TPSA83.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2,4-dichlorophenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111024815
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111801010
1-(2-methoxyphenyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046321
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine
CID 111821591
2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111821545
2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111801626
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036259
2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine
CID 111821587
2-[(2-cyclobutyloxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816431
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111803255

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111821560) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/Cc1cc(C#N)ccc1F.I.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is OYFPZVSGMHJUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O.HI/c1-22-15-5-3-2-4-14(15)21-16(19)20-10-12-8-11(9-18)6-7-13(12)17;/h2-8H,10H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 426.23 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111821560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).