2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C17H21F3IN3O2 — CID 109378062

IUPAC2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\C1C2CCOC2C12CCC2)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H20F3N3O2.HI/c18-17(19,20)25-12-5-2-1-4-11(12)22-15(21)23-13-10-6-9-24-14(10)16(13)7-3-8-16;/h1-2,4-5,10,13-14H,3,6-9H2,(H3,21,22,23);1H
InChIKeyAGTNODZRRVLMHD-UHFFFAOYSA-N
MW483.27 g/mol
LogP3.89
Rot. Bonds3

About 2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 109378062) has the molecular formula C17H21F3IN3O2 and a molecular weight of 483.27 g/mol. Its IUPAC name is 2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID109378062
Molecular FormulaC17H21F3IN3O2
Molecular Weight483.27 g/mol
Exact Mass483.06
IUPAC Name2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\C1C2CCOC2C12CCC2)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C17H20F3N3O2.HI/c18-17(19,20)25-12-5-2-1-4-11(12)22-15(21)23-13-10-6-9-24-14(10)16(13)7-3-8-16;/h1-2,4-5,10,13-14H,3,6-9H2,(H3,21,22,23);1H
InChIKeyAGTNODZRRVLMHD-UHFFFAOYSA-N
XLogP3.89
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.27
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[2-(methoxymethyl)phenyl]-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394328
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111815669
1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378033
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378029
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394358
2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 120514508
1-cyclopropyl-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109377423
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394367
2-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110033320
2-(2,3-dihydro-1-benzofuran-3-yl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110050328
2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 119955491

Frequently Asked Questions

What is the IUPAC name of 2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 109378062) is 2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\C1C2CCOC2C12CCC2)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is AGTNODZRRVLMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2.HI/c18-17(19,20)25-12-5-2-1-4-11(12)22-15(21)23-13-10-6-9-24-14(10)16(13)7-3-8-16;/h1-2,4-5,10,13-14H,3,6-9H2,(H3,21,22,23);1H.
What are the key properties of 2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 483.27 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 109378062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).