2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide

C13H19F3IN3O — CID 111498110

IUPAC2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1c(F)cccc1OC(F)F)NCC.I
InChIInChI=1S/C13H18F3N3O.HI/c1-3-17-13(18-4-2)19-8-9-10(14)6-5-7-11(9)20-12(15)16;/h5-7,12H,3-4,8H2,1-2H3,(H2,17,18,19);1H
InChIKeyMSNLQCVEDNHVOG-UHFFFAOYSA-N
MW417.21 g/mol
LogP3.12
Rot. Bonds6

About 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide

2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide (PubChem CID 111498110) has the molecular formula C13H19F3IN3O and a molecular weight of 417.21 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
PubChem CID111498110
Molecular FormulaC13H19F3IN3O
Molecular Weight417.21 g/mol
Exact Mass417.05
IUPAC Name2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1c(F)cccc1OC(F)F)NCC.I
InChIInChI=1S/C13H18F3N3O.HI/c1-3-17-13(18-4-2)19-8-9-10(14)6-5-7-11(9)20-12(15)16;/h5-7,12H,3-4,8H2,1-2H3,(H2,17,18,19);1H
InChIKeyMSNLQCVEDNHVOG-UHFFFAOYSA-N
XLogP3.12
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.21
LogP ≤ 53.12
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-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547364
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
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111757998
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]guanidine;hydroiodide
CID 111498125
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111714177
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-hexylguanidine;hydroiodide
CID 111758008
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901616
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111758055
1-butan-2-yl-3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545326
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine
CID 110031035

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide (CID 111498110) is 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide is CCNC(=NCc1c(F)cccc1OC(F)F)NCC.I.
What is the InChIKey of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide?
The InChIKey is MSNLQCVEDNHVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O.HI/c1-3-17-13(18-4-2)19-8-9-10(14)6-5-7-11(9)20-12(15)16;/h5-7,12H,3-4,8H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide?
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide has a molecular weight of 417.21 g/mol, XLogP of 3.12, 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]-1,3-diethylguanidine;hydroiodide is sourced from PubChem (CID 111498110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).