1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine

C8H14F3N3O — CID 122095559

IUPAC1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine
SMILESN/C(=N\CCOC(F)(F)F)NC1CCC1
InChIInChI=1S/C8H14F3N3O/c9-8(10,11)15-5-4-13-7(12)14-6-2-1-3-6/h6H,1-5H2,(H3,12,13,14)
InChIKeyCNIDZYSBNMMXDN-UHFFFAOYSA-N
MW225.21 g/mol
LogP0.98
Rot. Bonds4

About 1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine

1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine (PubChem CID 122095559) has the molecular formula C8H14F3N3O and a molecular weight of 225.21 g/mol. Its IUPAC name is 1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine
PubChem CID122095559
Molecular FormulaC8H14F3N3O
Molecular Weight225.21 g/mol
Exact Mass225.11
IUPAC Name1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine
SMILESN/C(=N\CCOC(F)(F)F)NC1CCC1
InChIInChI=1S/C8H14F3N3O/c9-8(10,11)15-5-4-13-7(12)14-6-2-1-3-6/h6H,1-5H2,(H3,12,13,14)
InChIKeyCNIDZYSBNMMXDN-UHFFFAOYSA-N
XLogP0.98
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 50.98
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 1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine?
The IUPAC name of 1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine (CID 122095559) is 1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine.
What is the SMILES notation for 1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine?
The canonical SMILES for 1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine is N/C(=N\CCOC(F)(F)F)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine?
The InChIKey is CNIDZYSBNMMXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N3O/c9-8(10,11)15-5-4-13-7(12)14-6-2-1-3-6/h6H,1-5H2,(H3,12,13,14).
What are the key properties of 1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine?
1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine has a molecular weight of 225.21 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[2-(trifluoromethoxy)ethyl]guanidine is sourced from PubChem (CID 122095559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).