1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide

C9H16F2IN3 — CID 120514535

IUPAC1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NC1CC(F)(F)C1.I
InChIInChI=1S/C9H15F2N3.HI/c1-6(2)5-13-8(12)14-7-3-9(10,11)4-7;/h7H,1,3-5H2,2H3,(H3,12,13,14);1H
InChIKeyXORHVMJXXHRBPZ-UHFFFAOYSA-N
MW331.15 g/mol
LogP1.88
Rot. Bonds3

About 1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide

1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 120514535) has the molecular formula C9H16F2IN3 and a molecular weight of 331.15 g/mol. Its IUPAC name is 1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID120514535
Molecular FormulaC9H16F2IN3
Molecular Weight331.15 g/mol
Exact Mass331.04
IUPAC Name1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NC1CC(F)(F)C1.I
InChIInChI=1S/C9H15F2N3.HI/c1-6(2)5-13-8(12)14-7-3-9(10,11)4-7;/h7H,1,3-5H2,2H3,(H3,12,13,14);1H
InChIKeyXORHVMJXXHRBPZ-UHFFFAOYSA-N
XLogP1.88
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 51.88
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-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 120514535) is 1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)C/N=C(\N)NC1CC(F)(F)C1.I.
What is the InChIKey of 1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is XORHVMJXXHRBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3.HI/c1-6(2)5-13-8(12)14-7-3-9(10,11)4-7;/h7H,1,3-5H2,2H3,(H3,12,13,14);1H.
What are the key properties of 1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide?
1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 331.15 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclobutyl)-2-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 120514535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).