2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine

C9H17F2N3O — CID 122082707

IUPAC2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine
SMILESCOCCN/C(N)=N/CC1CC(F)(F)C1
InChIInChI=1S/C9H17F2N3O/c1-15-3-2-13-8(12)14-6-7-4-9(10,11)5-7/h7H,2-6H2,1H3,(H3,12,13,14)
InChIKeyHGSLILDAVSHYED-UHFFFAOYSA-N
MW221.25 g/mol
LogP0.58
Rot. Bonds5

About 2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine

2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine (PubChem CID 122082707) has the molecular formula C9H17F2N3O and a molecular weight of 221.25 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine
PubChem CID122082707
Molecular FormulaC9H17F2N3O
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Name2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine
SMILESCOCCN/C(N)=N/CC1CC(F)(F)C1
InChIInChI=1S/C9H17F2N3O/c1-15-3-2-13-8(12)14-6-7-4-9(10,11)5-7/h7H,2-6H2,1H3,(H3,12,13,14)
InChIKeyHGSLILDAVSHYED-UHFFFAOYSA-N
XLogP0.58
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine?
The IUPAC name of 2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine (CID 122082707) is 2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine is COCCN/C(N)=N/CC1CC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine?
The InChIKey is HGSLILDAVSHYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N3O/c1-15-3-2-13-8(12)14-6-7-4-9(10,11)5-7/h7H,2-6H2,1H3,(H3,12,13,14).
What are the key properties of 2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine?
2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine has a molecular weight of 221.25 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclobutyl)methyl]-1-(2-methoxyethyl)guanidine is sourced from PubChem (CID 122082707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).