2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C18H15F3N4O2 — CID 111078091

IUPAC2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\Cc1cc(-c2ccccc2)on1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N4O2/c19-18(20,21)26-15-8-6-13(7-9-15)24-17(22)23-11-14-10-16(27-25-14)12-4-2-1-3-5-12/h1-10H,11H2,(H3,22,23,24)
InChIKeyVJFKZVDQGXWMHR-UHFFFAOYSA-N
MW376.34 g/mol
LogP4.17
Rot. Bonds5

About 2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111078091) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111078091
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\Cc1cc(-c2ccccc2)on1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H15F3N4O2/c19-18(20,21)26-15-8-6-13(7-9-15)24-17(22)23-11-14-10-16(27-25-14)12-4-2-1-3-5-12/h1-10H,11H2,(H3,22,23,24)
InChIKeyVJFKZVDQGXWMHR-UHFFFAOYSA-N
XLogP4.17
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.17
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-phenyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 110927486
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599459
1-(3-ethylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078093
1-(3-methylphenyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078048
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078128
1-(2-methylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111078067
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802592
2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111066023
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-phenylacetamide
CID 111073649
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111036298

Frequently Asked Questions

What is the IUPAC name of 2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111078091) is 2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\Cc1cc(-c2ccccc2)on1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is VJFKZVDQGXWMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c19-18(20,21)26-15-8-6-13(7-9-15)24-17(22)23-11-14-10-16(27-25-14)12-4-2-1-3-5-12/h1-10H,11H2,(H3,22,23,24).
What are the key properties of 2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 376.34 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111078091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).