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

C9H11F3IN3O — CID 111498125

IUPAC2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide
SMILESI.NC(N)=NCc1c(F)cccc1OC(F)F
InChIInChI=1S/C9H10F3N3O.HI/c10-6-2-1-3-7(16-8(11)12)5(6)4-15-9(13)14;/h1-3,8H,4H2,(H4,13,14,15);1H
InChIKeyXKQYOPOZDXBHOC-UHFFFAOYSA-N
MW361.11 g/mol
LogP1.82
Rot. Bonds4

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

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide (PubChem CID 111498125) has the molecular formula C9H11F3IN3O and a molecular weight of 361.11 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide
PubChem CID111498125
Molecular FormulaC9H11F3IN3O
Molecular Weight361.11 g/mol
Exact Mass360.99
IUPAC Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide
SMILESI.NC(N)=NCc1c(F)cccc1OC(F)F
InChIInChI=1S/C9H10F3N3O.HI/c10-6-2-1-3-7(16-8(11)12)5(6)4-15-9(13)14;/h1-3,8H,4H2,(H4,13,14,15);1H
InChIKeyXKQYOPOZDXBHOC-UHFFFAOYSA-N
XLogP1.82
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 51.82
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-propylguanidine;hydroiodide
CID 111757998
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 111498110
1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine
CID 110031035
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide
CID 111758008
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111758055
1-cyclohexyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine
CID 111714269
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111758026
N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111758049
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119151917
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547364
2-[[3-(difluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110930301
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111757995

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide (CID 111498125) is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide is I.NC(N)=NCc1c(F)cccc1OC(F)F.
What is the InChIKey of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide?
The InChIKey is XKQYOPOZDXBHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O.HI/c10-6-2-1-3-7(16-8(11)12)5(6)4-15-9(13)14;/h1-3,8H,4H2,(H4,13,14,15);1H.
What are the key properties of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide?
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide has a molecular weight of 361.11 g/mol, XLogP of 1.82, 4 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]guanidine;hydroiodide is sourced from PubChem (CID 111498125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).