1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C18H17F4N3O2 — CID 119141002

IUPAC1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C18H17F4N3O2/c19-15-5-12(16-13(6-15)9-26-10-27-16)8-25-17(23)24-7-11-2-1-3-14(4-11)18(20,21)22/h1-6H,7-10H2,(H3,23,24,25)
InChIKeyBZGWOQCVDVTFNP-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.32
Rot. Bonds4

About 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 119141002) has the molecular formula C18H17F4N3O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID119141002
Molecular FormulaC18H17F4N3O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C18H17F4N3O2/c19-15-5-12(16-13(6-15)9-26-10-27-16)8-25-17(23)24-7-11-2-1-3-14(4-11)18(20,21)22/h1-6H,7-10H2,(H3,23,24,25)
InChIKeyBZGWOQCVDVTFNP-UHFFFAOYSA-N
XLogP3.32
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.32
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'}

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Related Compounds

1-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 119131003
1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120580620
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55841367
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
CID 119163658
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900678
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120603215
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 119140939
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 122099445
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 119141002) is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is N/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is BZGWOQCVDVTFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2/c19-15-5-12(16-13(6-15)9-26-10-27-16)8-25-17(23)24-7-11-2-1-3-14(4-11)18(20,21)22/h1-6H,7-10H2,(H3,23,24,25).
What are the key properties of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 383.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 119141002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).