1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol

C19H18F3N3O3 — CID 118391586

IUPAC1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
SMILESCCOC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C19H18F3N3O3/c1-2-27-14-9-25(10-14)16-8-13(7-15-17(16)24-28-23-15)11-4-3-5-12(6-11)18(26)19(20,21)22/h3-8,14,18,26H,2,9-10H2,1H3
InChIKeyXPZAPWLXORSAOA-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.71
Rot. Bonds5

About 1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol

1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol (PubChem CID 118391586) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
PubChem CID118391586
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol
SMILESCCOC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C19H18F3N3O3/c1-2-27-14-9-25(10-14)16-8-13(7-15-17(16)24-28-23-15)11-4-3-5-12(6-11)18(26)19(20,21)22/h3-8,14,18,26H,2,9-10H2,1H3
InChIKeyXPZAPWLXORSAOA-UHFFFAOYSA-N
XLogP3.71
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol (CID 118391586) is 1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol is CCOC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1.
What is the InChIKey of 1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
The InChIKey is XPZAPWLXORSAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-2-27-14-9-25(10-14)16-8-13(7-15-17(16)24-28-23-15)11-4-3-5-12(6-11)18(26)19(20,21)22/h3-8,14,18,26H,2,9-10H2,1H3.
What are the key properties of 1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol?
1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol has a molecular weight of 393.37 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-ethoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 118391586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).