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

C12H17F3IN3O — CID 111757998

IUPAC2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1c(F)cccc1OC(F)F.I
InChIInChI=1S/C12H16F3N3O.HI/c1-2-6-17-12(16)18-7-8-9(13)4-3-5-10(8)19-11(14)15;/h3-5,11H,2,6-7H2,1H3,(H3,16,17,18);1H
InChIKeyQTYCNHPLTNRNLN-UHFFFAOYSA-N
MW403.19 g/mol
LogP2.86
Rot. Bonds6

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

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide (PubChem CID 111757998) has the molecular formula C12H17F3IN3O and a molecular weight of 403.19 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
PubChem CID111757998
Molecular FormulaC12H17F3IN3O
Molecular Weight403.19 g/mol
Exact Mass403.04
IUPAC Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1c(F)cccc1OC(F)F.I
InChIInChI=1S/C12H16F3N3O.HI/c1-2-6-17-12(16)18-7-8-9(13)4-3-5-10(8)19-11(14)15;/h3-5,11H,2,6-7H2,1H3,(H3,16,17,18);1H
InChIKeyQTYCNHPLTNRNLN-UHFFFAOYSA-N
XLogP2.86
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 52.86
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-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide
CID 111758008
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
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111051731
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine
CID 111758075
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111758026
1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine
CID 110031035
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111714434
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111714165

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide (CID 111757998) is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1c(F)cccc1OC(F)F.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide?
The InChIKey is QTYCNHPLTNRNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O.HI/c1-2-6-17-12(16)18-7-8-9(13)4-3-5-10(8)19-11(14)15;/h3-5,11H,2,6-7H2,1H3,(H3,16,17,18);1H.
What are the key properties of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide?
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide has a molecular weight of 403.19 g/mol, XLogP of 2.86, 6 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-propylguanidine;hydroiodide is sourced from PubChem (CID 111757998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).