2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide

C15H23F3IN3O — CID 111758008

IUPAC2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1c(F)cccc1OC(F)F.I
InChIInChI=1S/C15H22F3N3O.HI/c1-2-3-4-5-9-20-15(19)21-10-11-12(16)7-6-8-13(11)22-14(17)18;/h6-8,14H,2-5,9-10H2,1H3,(H3,19,20,21);1H
InChIKeyIMVFYPMELXXJBU-UHFFFAOYSA-N
MW445.27 g/mol
LogP4.03
Rot. Bonds9

About 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide (PubChem CID 111758008) has the molecular formula C15H23F3IN3O and a molecular weight of 445.27 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide
PubChem CID111758008
Molecular FormulaC15H23F3IN3O
Molecular Weight445.27 g/mol
Exact Mass445.08
IUPAC Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(N)=N/Cc1c(F)cccc1OC(F)F.I
InChIInChI=1S/C15H22F3N3O.HI/c1-2-3-4-5-9-20-15(19)21-10-11-12(16)7-6-8-13(11)22-14(17)18;/h6-8,14H,2-5,9-10H2,1H3,(H3,19,20,21);1H
InChIKeyIMVFYPMELXXJBU-UHFFFAOYSA-N
XLogP4.03
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 54.03
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111757998
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide
CID 111498125
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 111498110
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111758055
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111757995
1-cyclohexyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine
CID 111714269
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111714434
1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
CID 111060701
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111039887
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111714165
2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111045824
1-butyl-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684162

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide (CID 111758008) is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide is CCCCCCN/C(N)=N/Cc1c(F)cccc1OC(F)F.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide?
The InChIKey is IMVFYPMELXXJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O.HI/c1-2-3-4-5-9-20-15(19)21-10-11-12(16)7-6-8-13(11)22-14(17)18;/h6-8,14H,2-5,9-10H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide?
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide has a molecular weight of 445.27 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide is sourced from PubChem (CID 111758008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).