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

C21H19F3N2O3 — CID 71694078

IUPAC3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
SMILESFC(F)(F)Oc1ccc(CNC2(Cc3cc(-c4ccccc4)on3)COC2)cc1
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)28-18-8-6-15(7-9-18)12-25-20(13-27-14-20)11-17-10-19(29-26-17)16-4-2-1-3-5-16/h1-10,25H,11-14H2
InChIKeyGPXGRHJYYCLUAS-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.34
Rot. Bonds7

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

3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine (PubChem CID 71694078) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
PubChem CID71694078
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
SMILESFC(F)(F)Oc1ccc(CNC2(Cc3cc(-c4ccccc4)on3)COC2)cc1
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)28-18-8-6-15(7-9-18)12-25-20(13-27-14-20)11-17-10-19(29-26-17)16-4-2-1-3-5-16/h1-10,25H,11-14H2
InChIKeyGPXGRHJYYCLUAS-UHFFFAOYSA-N
XLogP4.34
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
The IUPAC name of 3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine (CID 71694078) is 3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine.
What is the SMILES notation for 3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
The canonical SMILES for 3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine is FC(F)(F)Oc1ccc(CNC2(Cc3cc(-c4ccccc4)on3)COC2)cc1.
What is the InChIKey of 3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
The InChIKey is GPXGRHJYYCLUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c22-21(23,24)28-18-8-6-15(7-9-18)12-25-20(13-27-14-20)11-17-10-19(29-26-17)16-4-2-1-3-5-16/h1-10,25H,11-14H2.
What are the key properties of 3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine has a molecular weight of 404.39 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine is sourced from PubChem (CID 71694078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).