1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol

C21H20F3N3O3 — CID 138528811

IUPAC1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol
SMILESOC1CN(c2cc(-c3cccc(C(OC4CCC4)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)20(29-16-5-2-6-16)13-4-1-3-12(7-13)14-8-17-19(26-30-25-17)18(9-14)27-10-15(28)11-27/h1,3-4,7-9,15-16,20,28H,2,5-6,10-11H2
InChIKeyVBDXUKYKRCFKAV-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.24
Rot. Bonds5

About 1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol

1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol (PubChem CID 138528811) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol
PubChem CID138528811
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol
SMILESOC1CN(c2cc(-c3cccc(C(OC4CCC4)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)20(29-16-5-2-6-16)13-4-1-3-12(7-13)14-8-17-19(26-30-25-17)18(9-14)27-10-15(28)11-27/h1,3-4,7-9,15-16,20,28H,2,5-6,10-11H2
InChIKeyVBDXUKYKRCFKAV-UHFFFAOYSA-N
XLogP4.24
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol?
The IUPAC name of 1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol (CID 138528811) is 1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol.
What is the SMILES notation for 1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol?
The canonical SMILES for 1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol is OC1CN(c2cc(-c3cccc(C(OC4CCC4)C(F)(F)F)c3)cc3nonc23)C1.
What is the InChIKey of 1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol?
The InChIKey is VBDXUKYKRCFKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)20(29-16-5-2-6-16)13-4-1-3-12(7-13)14-8-17-19(26-30-25-17)18(9-14)27-10-15(28)11-27/h1,3-4,7-9,15-16,20,28H,2,5-6,10-11H2.
What are the key properties of 1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol?
1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol has a molecular weight of 419.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(1-cyclobutyloxy-2,2,2-trifluoroethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol is sourced from PubChem (CID 138528811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).