2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine

C11H15F2N3O2 — CID 111757672

IUPAC2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(F)F)cc1OC
InChIInChI=1S/C11H15F2N3O2/c1-17-8-4-3-7(5-9(8)18-2)16-11(14)15-6-10(12)13/h3-5,10H,6H2,1-2H3,(H3,14,15,16)
InChIKeyLFZHLTLBEZXVBO-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.70
Rot. Bonds5

About 2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine

2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111757672) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111757672
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CC(F)F)cc1OC
InChIInChI=1S/C11H15F2N3O2/c1-17-8-4-3-7(5-9(8)18-2)16-11(14)15-6-10(12)13/h3-5,10H,6H2,1-2H3,(H3,14,15,16)
InChIKeyLFZHLTLBEZXVBO-UHFFFAOYSA-N
XLogP1.70
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111097462
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
1-(3,4-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043601
1-(3,4-dimethoxyphenyl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine
CID 111028912
1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820299
1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111082621
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
1-(4-bromo-3-methoxyphenyl)-2-(2-methylpropyl)guanidine
CID 82859981
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-(3,4-dimethoxyphenyl)-2-methylguanidine
CID 62381082

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine (CID 111757672) is 2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CC(F)F)cc1OC.
What is the InChIKey of 2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is LFZHLTLBEZXVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-17-8-4-3-7(5-9(8)18-2)16-11(14)15-6-10(12)13/h3-5,10H,6H2,1-2H3,(H3,14,15,16).
What are the key properties of 2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine?
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 259.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111757672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).