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

C17H14F3N3O3 — CID 73211778

IUPAC1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol
SMILESOC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)16(25)10-3-1-2-9(4-10)11-5-13-15(22-26-21-13)14(6-11)23-7-12(24)8-23/h1-6,12,16,24-25H,7-8H2
InChIKeyMHOPUFXPHXMZHN-UHFFFAOYSA-N
MW365.31 g/mol
LogP2.67
Rot. Bonds3

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

1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol (PubChem CID 73211778) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol
PubChem CID73211778
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol
SMILESOC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C17H14F3N3O3/c18-17(19,20)16(25)10-3-1-2-9(4-10)11-5-13-15(22-26-21-13)14(6-11)23-7-12(24)8-23/h1-6,12,16,24-25H,7-8H2
InChIKeyMHOPUFXPHXMZHN-UHFFFAOYSA-N
XLogP2.67
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol?
The IUPAC name of 1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol (CID 73211778) is 1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol.
What is the SMILES notation for 1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol?
The canonical SMILES for 1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol is OC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1.
What is the InChIKey of 1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol?
The InChIKey is MHOPUFXPHXMZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c18-17(19,20)16(25)10-3-1-2-9(4-10)11-5-13-15(22-26-21-13)14(6-11)23-7-12(24)8-23/h1-6,12,16,24-25H,7-8H2.
What are the key properties of 1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol?
1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol has a molecular weight of 365.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-2,1,3-benzoxadiazol-4-yl]azetidin-3-ol is sourced from PubChem (CID 73211778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).