2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide

C12H18F2IN3O — CID 111752212

IUPAC2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCOc1ccc(F)cc1F.I
InChIInChI=1S/C12H17F2N3O.HI/c1-8(2)17-12(15)16-5-6-18-11-4-3-9(13)7-10(11)14;/h3-4,7-8H,5-6H2,1-2H3,(H3,15,16,17);1H
InChIKeyUHZCLUHYFRFROW-UHFFFAOYSA-N
MW385.20 g/mol
LogP2.27
Rot. Bonds5

About 2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide

2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111752212) has the molecular formula C12H18F2IN3O and a molecular weight of 385.20 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111752212
Molecular FormulaC12H18F2IN3O
Molecular Weight385.20 g/mol
Exact Mass385.05
IUPAC Name2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCOc1ccc(F)cc1F.I
InChIInChI=1S/C12H17F2N3O.HI/c1-8(2)17-12(15)16-5-6-18-11-4-3-9(13)7-10(11)14;/h3-4,7-8H,5-6H2,1-2H3,(H3,15,16,17);1H
InChIKeyUHZCLUHYFRFROW-UHFFFAOYSA-N
XLogP2.27
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 52.27
H-Bond Donors ≤ 52
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-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111752239
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111752240
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111752173
2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752187
2-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912022
2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111078526
1-[2-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215
2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine
CID 111088989
1-propan-2-yl-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071967
2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111813077
1-[amino-[3-(2,4-difluorophenoxy)propoxyamino]methylidene]-2-propan-2-ylguanidine
CID 75308392

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide (CID 111752212) is 2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide is CC(C)N/C(N)=N/CCOc1ccc(F)cc1F.I.
What is the InChIKey of 2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is UHZCLUHYFRFROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O.HI/c1-8(2)17-12(15)16-5-6-18-11-4-3-9(13)7-10(11)14;/h3-4,7-8H,5-6H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 385.20 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111752212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).