1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C13H18F2IN3 — CID 111060744

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCc1c(F)cccc1F.I
InChIInChI=1S/C13H17F2N3.HI/c1-9(2)8-18-13(16)17-7-6-10-11(14)4-3-5-12(10)15;/h3-5H,1,6-8H2,2H3,(H3,16,17,18);1H
InChIKeyHNOBYWWTFXNRHY-UHFFFAOYSA-N
MW381.21 g/mol
LogP2.61
Rot. Bonds5

About 1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111060744) has the molecular formula C13H18F2IN3 and a molecular weight of 381.21 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111060744
Molecular FormulaC13H18F2IN3
Molecular Weight381.21 g/mol
Exact Mass381.05
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCc1c(F)cccc1F.I
InChIInChI=1S/C13H17F2N3.HI/c1-9(2)8-18-13(16)17-7-6-10-11(14)4-3-5-12(10)15;/h3-5H,1,6-8H2,2H3,(H3,16,17,18);1H
InChIKeyHNOBYWWTFXNRHY-UHFFFAOYSA-N
XLogP2.61
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 52.61
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025566
1-[2-(2-fluorophenyl)sulfonylethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111578354
1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
CID 111060701
2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111027401
1-[2-(4-methylphenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111601681
1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094494
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111089175
2-(2-methylprop-2-enyl)-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028471
1-[3-(2,6-dimethylphenoxy)propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111079714
2-(2-methylprop-2-enyl)-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111033934
N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634033
1-[2-(3,4-difluorophenoxy)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111806160

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111060744) is 1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCc1c(F)cccc1F.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is HNOBYWWTFXNRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3.HI/c1-9(2)8-18-13(16)17-7-6-10-11(14)4-3-5-12(10)15;/h3-5H,1,6-8H2,2H3,(H3,16,17,18);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 381.21 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111060744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).