2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide

C11H16F2IN3 — CID 111757705

IUPAC2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(F)F)cc1C.I
InChIInChI=1S/C11H15F2N3.HI/c1-7-3-4-9(5-8(7)2)16-11(14)15-6-10(12)13;/h3-5,10H,6H2,1-2H3,(H3,14,15,16);1H
InChIKeyNWBXAVOLARLXIY-UHFFFAOYSA-N
MW355.17 g/mol
LogP2.91
Rot. Bonds3

About 2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide

2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111757705) has the molecular formula C11H16F2IN3 and a molecular weight of 355.17 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
PubChem CID111757705
Molecular FormulaC11H16F2IN3
Molecular Weight355.17 g/mol
Exact Mass355.04
IUPAC Name2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CC(F)F)cc1C.I
InChIInChI=1S/C11H15F2N3.HI/c1-7-3-4-9(5-8(7)2)16-11(14)15-6-10(12)13;/h3-5,10H,6H2,1-2H3,(H3,14,15,16);1H
InChIKeyNWBXAVOLARLXIY-UHFFFAOYSA-N
XLogP2.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
1-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058051
2-(2,2-difluoroethyl)-1-(3,4-dimethoxyphenyl)guanidine
CID 111757672
2-[[amino-(3,4-dimethylanilino)methylidene]amino]-N-(2,2-difluoroethyl)acetamide
CID 120663306
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111822828
1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042515
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111056501
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111073241
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111822256
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide (CID 111757705) is 2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CC(F)F)cc1C.I.
What is the InChIKey of 2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is NWBXAVOLARLXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3.HI/c1-7-3-4-9(5-8(7)2)16-11(14)15-6-10(12)13;/h3-5,10H,6H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide?
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 355.17 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111757705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).