2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide

C18H19F3IN3O — CID 111758026

IUPAC2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1c(F)cccc1OC(F)F)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H18F3N3O.HI/c19-15-5-2-6-16(25-17(20)21)14(15)10-23-18(22)24-13-8-7-11-3-1-4-12(11)9-13;/h2,5-9,17H,1,3-4,10H2,(H3,22,23,24);1H
InChIKeySVFKYCLHSAXEKY-UHFFFAOYSA-N
MW477.27 g/mol
LogP4.46
Rot. Bonds5

About 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide (PubChem CID 111758026) has the molecular formula C18H19F3IN3O and a molecular weight of 477.27 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
PubChem CID111758026
Molecular FormulaC18H19F3IN3O
Molecular Weight477.27 g/mol
Exact Mass477.05
IUPAC Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1c(F)cccc1OC(F)F)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H18F3N3O.HI/c19-15-5-2-6-16(25-17(20)21)14(15)10-23-18(22)24-13-8-7-11-3-1-4-12(11)9-13;/h2,5-9,17H,1,3-4,10H2,(H3,22,23,24);1H
InChIKeySVFKYCLHSAXEKY-UHFFFAOYSA-N
XLogP4.46
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.27
LogP ≤ 54.46
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-(3-methylphenyl)guanidine
CID 111758055
2-[(2,5-difluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111800997
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide
CID 111498125
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044144
1-cyclohexyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine
CID 111714269
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111757998
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058156
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044309
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxyphenyl)methyl]guanidine
CID 111044310
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]guanidine;hydroiodide
CID 119954360
2-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111064556

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide (CID 111758026) is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide is I.N/C(=N\Cc1c(F)cccc1OC(F)F)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The InChIKey is SVFKYCLHSAXEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O.HI/c19-15-5-2-6-16(25-17(20)21)14(15)10-23-18(22)24-13-8-7-11-3-1-4-12(11)9-13;/h2,5-9,17H,1,3-4,10H2,(H3,22,23,24);1H.
What are the key properties of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide has a molecular weight of 477.27 g/mol, XLogP of 4.46, 5 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-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide is sourced from PubChem (CID 111758026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).