2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine

C15H21FN4 — CID 111821587

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1cc(C#N)ccc1F
InChIInChI=1S/C15H21FN4/c1-2-3-4-5-8-19-15(18)20-11-13-9-12(10-17)6-7-14(13)16/h6-7,9H,2-5,8,11H2,1H3,(H3,18,19,20)
InChIKeyQGFRIUCMKHJEEU-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.68
Rot. Bonds7

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine

2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine (PubChem CID 111821587) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine
PubChem CID111821587
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1cc(C#N)ccc1F
InChIInChI=1S/C15H21FN4/c1-2-3-4-5-8-19-15(18)20-11-13-9-12(10-17)6-7-14(13)16/h6-7,9H,2-5,8,11H2,1H3,(H3,18,19,20)
InChIKeyQGFRIUCMKHJEEU-UHFFFAOYSA-N
XLogP2.68
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
CID 111498294
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine
CID 111821591
2-[(3-cyanophenyl)methyl]-1-hexylguanidine
CID 111052214
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
2-[(5-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111821501
2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
CID 111037720
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
CID 111817114
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111498356
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111498355
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine (CID 111821587) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine is CCCCCCN/C(N)=N/Cc1cc(C#N)ccc1F.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine?
The InChIKey is QGFRIUCMKHJEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-2-3-4-5-8-19-15(18)20-11-13-9-12(10-17)6-7-14(13)16/h6-7,9H,2-5,8,11H2,1H3,(H3,18,19,20).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine?
2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine has a molecular weight of 276.36 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine is sourced from PubChem (CID 111821587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).