1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide

C11H19F3IN3 — CID 120973500

IUPAC1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC1(C(F)(F)F)CCC1.I
InChIInChI=1S/C11H18F3N3.HI/c1-8(2)6-16-9(15)17-7-10(4-3-5-10)11(12,13)14;/h1,3-7H2,2H3,(H3,15,16,17);1H
InChIKeyOIBGZXPGSQSFEB-UHFFFAOYSA-N
MW377.19 g/mol
LogP2.82
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide

1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide (PubChem CID 120973500) has the molecular formula C11H19F3IN3 and a molecular weight of 377.19 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide
PubChem CID120973500
Molecular FormulaC11H19F3IN3
Molecular Weight377.19 g/mol
Exact Mass377.06
IUPAC Name1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC1(C(F)(F)F)CCC1.I
InChIInChI=1S/C11H18F3N3.HI/c1-8(2)6-16-9(15)17-7-10(4-3-5-10)11(12,13)14;/h1,3-7H2,2H3,(H3,15,16,17);1H
InChIKeyOIBGZXPGSQSFEB-UHFFFAOYSA-N
XLogP2.82
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide (CID 120973500) is 1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide is C=C(C)CN/C(N)=N/CC1(C(F)(F)F)CCC1.I.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide?
The InChIKey is OIBGZXPGSQSFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3.HI/c1-8(2)6-16-9(15)17-7-10(4-3-5-10)11(12,13)14;/h1,3-7H2,2H3,(H3,15,16,17);1H.
What are the key properties of 1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide?
1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide has a molecular weight of 377.19 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 120973500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).