2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine

C17H22F3N3O — CID 122082572

IUPAC2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine
SMILESN/C(=N\CC1CCCO1)NC1CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H22F3N3O/c18-17(19,20)13-4-1-3-11(7-13)12-8-14(9-12)23-16(21)22-10-15-5-2-6-24-15/h1,3-4,7,12,14-15H,2,5-6,8-10H2,(H3,21,22,23)
InChIKeyMTOYEMCKTRCXOW-UHFFFAOYSA-N
MW341.38 g/mol
LogP3.03
Rot. Bonds4

About 2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine

2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine (PubChem CID 122082572) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine
PubChem CID122082572
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine
SMILESN/C(=N\CC1CCCO1)NC1CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H22F3N3O/c18-17(19,20)13-4-1-3-11(7-13)12-8-14(9-12)23-16(21)22-10-15-5-2-6-24-15/h1,3-4,7,12,14-15H,2,5-6,8-10H2,(H3,21,22,23)
InChIKeyMTOYEMCKTRCXOW-UHFFFAOYSA-N
XLogP3.03
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine (CID 122082572) is 2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine is N/C(=N\CC1CCCO1)NC1CC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine?
The InChIKey is MTOYEMCKTRCXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O/c18-17(19,20)13-4-1-3-11(7-13)12-8-14(9-12)23-16(21)22-10-15-5-2-6-24-15/h1,3-4,7,12,14-15H,2,5-6,8-10H2,(H3,21,22,23).
What are the key properties of 2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine?
2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine has a molecular weight of 341.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine is sourced from PubChem (CID 122082572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).