1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C18H18F3N3O3 — CID 111597562

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCC1COc2ccccc2O1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)27-13-7-5-12(6-8-13)9-23-17(22)24-10-14-11-25-15-3-1-2-4-16(15)26-14/h1-8,14H,9-11H2,(H3,22,23,24)
InChIKeyWOEFMGGPZDSYKK-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.83
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111597562) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111597562
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCC1COc2ccccc2O1
InChIInChI=1S/C18H18F3N3O3/c19-18(20,21)27-13-7-5-12(6-8-13)9-23-17(22)24-10-14-11-25-15-3-1-2-4-16(15)26-14/h1-8,14H,9-11H2,(H3,22,23,24)
InChIKeyWOEFMGGPZDSYKK-UHFFFAOYSA-N
XLogP2.83
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111270207
1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599011
4-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111270264
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599459
1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599149
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793283
2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 139746208
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
1-[(4-bromothiophen-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599137
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
1-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598626

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111597562) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is WOEFMGGPZDSYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c19-18(20,21)27-13-7-5-12(6-8-13)9-23-17(22)24-10-14-11-25-15-3-1-2-4-16(15)26-14/h1-8,14H,9-11H2,(H3,22,23,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 381.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111597562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).