2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C13H20F2IN3O — CID 111806165

IUPAC2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCOc1ccc(F)c(F)c1)N(C)C.I
InChIInChI=1S/C13H19F2N3O.HI/c1-17(2)13(18(3)4)16-7-8-19-10-5-6-11(14)12(15)9-10;/h5-6,9H,7-8H2,1-4H3;1H
InChIKeyVVXAGPBNGYFHKB-UHFFFAOYSA-N
MW399.22 g/mol
LogP2.44
Rot. Bonds4

About 2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111806165) has the molecular formula C13H20F2IN3O and a molecular weight of 399.22 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111806165
Molecular FormulaC13H20F2IN3O
Molecular Weight399.22 g/mol
Exact Mass399.06
IUPAC Name2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCOc1ccc(F)c(F)c1)N(C)C.I
InChIInChI=1S/C13H19F2N3O.HI/c1-17(2)13(18(3)4)16-7-8-19-10-5-6-11(14)12(15)9-10;/h5-6,9H,7-8H2,1-4H3;1H
InChIKeyVVXAGPBNGYFHKB-UHFFFAOYSA-N
XLogP2.44
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
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

1,1,3,3-tetramethyl-2-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111026858
2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111813089
1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806182
2-[2-(3,4-difluorophenoxy)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111806139
2-[2-(3,4-difluorophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111806127
1-[2-(3,4-difluorophenoxy)ethyl]-1-methylhydrazine
CID 82282452
1-cyclopropyl-2-[2-(3,4-difluorophenoxy)ethyl]-3-ethylguanidine;hydroiodide
CID 111548994
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
2-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384097
1-cyclohexyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806172
2-[2-(3,4-difluorophenoxy)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111806150
N'-[2-(3,4-difluorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111806118

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111806165) is 2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCCOc1ccc(F)c(F)c1)N(C)C.I.
What is the InChIKey of 2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is VVXAGPBNGYFHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O.HI/c1-17(2)13(18(3)4)16-7-8-19-10-5-6-11(14)12(15)9-10;/h5-6,9H,7-8H2,1-4H3;1H.
What are the key properties of 2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 399.22 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111806165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).