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

C13H18FIN4 — CID 111105218

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1ccc(C#N)cc1F)NCC.I
InChIInChI=1S/C13H17FN4.HI/c1-3-16-13(17-4-2)18-9-11-6-5-10(8-15)7-12(11)14;/h5-7H,3-4,9H2,1-2H3,(H2,16,17,18);1H
InChIKeyFZFUMTBQAOWLFT-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.39
Rot. Bonds4

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

2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide (PubChem CID 111105218) has the molecular formula C13H18FIN4 and a molecular weight of 376.22 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
PubChem CID111105218
Molecular FormulaC13H18FIN4
Molecular Weight376.22 g/mol
Exact Mass376.06
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1ccc(C#N)cc1F)NCC.I
InChIInChI=1S/C13H17FN4.HI/c1-3-16-13(17-4-2)18-9-11-6-5-10(8-15)7-12(11)14;/h5-7H,3-4,9H2,1-2H3,(H2,16,17,18);1H
InChIKeyFZFUMTBQAOWLFT-UHFFFAOYSA-N
XLogP2.39
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.39
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-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111763357
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767364
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 111758981
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762470
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445534
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111765481
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111492179
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
CID 111498294

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide (CID 111105218) is 2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide is CCNC(=NCc1ccc(C#N)cc1F)NCC.I.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide?
The InChIKey is FZFUMTBQAOWLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4.HI/c1-3-16-13(17-4-2)18-9-11-6-5-10(8-15)7-12(11)14;/h5-7H,3-4,9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide?
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide has a molecular weight of 376.22 g/mol, XLogP of 2.39, 4 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-diethylguanidine;hydroiodide is sourced from PubChem (CID 111105218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).