2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide

C16H21F3IN3 — CID 120671732

IUPAC2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NC1CC(c2cccc(C(F)(F)F)c2)C1.I
InChIInChI=1S/C16H20F3N3.HI/c1-10(2)9-21-15(20)22-14-7-12(8-14)11-4-3-5-13(6-11)16(17,18)19;/h3-6,12,14H,1,7-9H2,2H3,(H3,20,21,22);1H
InChIKeyOUCCFVHQMMFUKX-UHFFFAOYSA-N
MW439.26 g/mol
LogP4.05
Rot. Bonds4

About 2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide

2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide (PubChem CID 120671732) has the molecular formula C16H21F3IN3 and a molecular weight of 439.26 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide
PubChem CID120671732
Molecular FormulaC16H21F3IN3
Molecular Weight439.26 g/mol
Exact Mass439.07
IUPAC Name2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NC1CC(c2cccc(C(F)(F)F)c2)C1.I
InChIInChI=1S/C16H20F3N3.HI/c1-10(2)9-21-15(20)22-14-7-12(8-14)11-4-3-5-13(6-11)16(17,18)19;/h3-6,12,14H,1,7-9H2,2H3,(H3,20,21,22);1H
InChIKeyOUCCFVHQMMFUKX-UHFFFAOYSA-N
XLogP4.05
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 54.05
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 2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide (CID 120671732) is 2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NC1CC(c2cccc(C(F)(F)F)c2)C1.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide?
The InChIKey is OUCCFVHQMMFUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3.HI/c1-10(2)9-21-15(20)22-14-7-12(8-14)11-4-3-5-13(6-11)16(17,18)19;/h3-6,12,14H,1,7-9H2,2H3,(H3,20,21,22);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide has a molecular weight of 439.26 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine;hydroiodide is sourced from PubChem (CID 120671732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).