2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C9H18F2IN3O — CID 120514445

IUPAC2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/C1CC(F)(F)C1.I
InChIInChI=1S/C9H17F2N3O.HI/c1-6(5-15-2)13-8(12)14-7-3-9(10,11)4-7;/h6-7H,3-5H2,1-2H3,(H3,12,13,14);1H
InChIKeyGUJYZOLAAGAKIN-UHFFFAOYSA-N
MW349.16 g/mol
LogP1.34
Rot. Bonds4

About 2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 120514445) has the molecular formula C9H18F2IN3O and a molecular weight of 349.16 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID120514445
Molecular FormulaC9H18F2IN3O
Molecular Weight349.16 g/mol
Exact Mass349.05
IUPAC Name2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/C1CC(F)(F)C1.I
InChIInChI=1S/C9H17F2N3O.HI/c1-6(5-15-2)13-8(12)14-7-3-9(10,11)4-7;/h6-7H,3-5H2,1-2H3,(H3,12,13,14);1H
InChIKeyGUJYZOLAAGAKIN-UHFFFAOYSA-N
XLogP1.34
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 120514445) is 2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/C1CC(F)(F)C1.I.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is GUJYZOLAAGAKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N3O.HI/c1-6(5-15-2)13-8(12)14-7-3-9(10,11)4-7;/h6-7H,3-5H2,1-2H3,(H3,12,13,14);1H.
What are the key properties of 2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 349.16 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 120514445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).