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

C13H18FIN4 — CID 111803313

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCc1ccc(C#N)cc1F)N(C)C.I
InChIInChI=1S/C13H17FN4.HI/c1-17(2)13(18(3)4)16-9-11-6-5-10(8-15)7-12(11)14;/h5-7H,9H2,1-4H3;1H
InChIKeyPDISZKCLHVKPKQ-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.29
Rot. Bonds2

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

2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111803313) has the molecular formula C13H18FIN4 and a molecular weight of 376.22 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111803313
Molecular FormulaC13H18FIN4
Molecular Weight376.22 g/mol
Exact Mass376.06
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCc1ccc(C#N)cc1F)N(C)C.I
InChIInChI=1S/C13H17FN4.HI/c1-17(2)13(18(3)4)16-9-11-6-5-10(8-15)7-12(11)14;/h5-7H,9H2,1-4H3;1H
InChIKeyPDISZKCLHVKPKQ-UHFFFAOYSA-N
XLogP2.29
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.29
H-Bond Donors ≤ 50
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-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111803275
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111803255
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111803287
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
3-fluoro-4-(phosphorosomethyl)benzonitrile
CID 21336694
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767364
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111763357
3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
CID 61036267

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111803313) is 2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCc1ccc(C#N)cc1F)N(C)C.I.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is PDISZKCLHVKPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4.HI/c1-17(2)13(18(3)4)16-9-11-6-5-10(8-15)7-12(11)14;/h5-7H,9H2,1-4H3;1H.
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 376.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111803313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).