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

C21H18F4N2O3 — CID 56775476

IUPAC3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
SMILESFc1ccc(-c2cc(CC3(NCc4ccc(OC(F)(F)F)cc4)COC3)no2)cc1
InChIInChI=1S/C21H18F4N2O3/c22-16-5-3-15(4-6-16)19-9-17(27-30-19)10-20(12-28-13-20)26-11-14-1-7-18(8-2-14)29-21(23,24)25/h1-9,26H,10-13H2
InChIKeyJZFRBEXDWPLGRK-UHFFFAOYSA-N
MW422.38 g/mol
LogP4.48
Rot. Bonds7

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

3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine (PubChem CID 56775476) has the molecular formula C21H18F4N2O3 and a molecular weight of 422.38 g/mol. Its IUPAC name is 3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
PubChem CID56775476
Molecular FormulaC21H18F4N2O3
Molecular Weight422.38 g/mol
Exact Mass422.13
IUPAC Name3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine
SMILESFc1ccc(-c2cc(CC3(NCc4ccc(OC(F)(F)F)cc4)COC3)no2)cc1
InChIInChI=1S/C21H18F4N2O3/c22-16-5-3-15(4-6-16)19-9-17(27-30-19)10-20(12-28-13-20)26-11-14-1-7-18(8-2-14)29-21(23,24)25/h1-9,26H,10-13H2
InChIKeyJZFRBEXDWPLGRK-UHFFFAOYSA-N
XLogP4.48
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
The IUPAC name of 3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine (CID 56775476) is 3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine.
What is the SMILES notation for 3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
The canonical SMILES for 3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine is Fc1ccc(-c2cc(CC3(NCc4ccc(OC(F)(F)F)cc4)COC3)no2)cc1.
What is the InChIKey of 3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
The InChIKey is JZFRBEXDWPLGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O3/c22-16-5-3-15(4-6-16)19-9-17(27-30-19)10-20(12-28-13-20)26-11-14-1-7-18(8-2-14)29-21(23,24)25/h1-9,26H,10-13H2.
What are the key properties of 3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine?
3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine has a molecular weight of 422.38 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]oxetan-3-amine is sourced from PubChem (CID 56775476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).