2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

C17H13F4N3O2 — CID 118391583

About 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 118391583) has the molecular formula C17H13F4N3O2 and a molecular weight of 367.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
• PubChem CID: 118391583
• Molecular Formula: C17H13F4N3O2
• Molecular Weight: 367.30 g/mol
• Exact Mass: 367.09
• IUPAC Name: 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
• SMILES: OC(c1cccc(-c2cc(N3CC(F)C3)c3nonc3c2)c1)C(F)(F)F
• InChI: InChI=1S/C17H13F4N3O2/c18-12-7-24(8-12)14-6-11(5-13-15(14)23-26-22-13)9-2-1-3-10(4-9)16(25)17(19,20)21/h1-6,12,16,25H,7-8H2
• InChIKey: GLRODWJYYZLXTL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 62.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.30
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?

The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 118391583) is 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?

The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is OC(c1cccc(-c2cc(N3CC(F)C3)c3nonc3c2)c1)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?

The InChIKey is GLRODWJYYZLXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O2/c18-12-7-24(8-12)14-6-11(5-13-15(14)23-26-22-13)9-2-1-3-10(4-9)16(25)17(19,20)21/h1-6,12,16,25H,7-8H2.

What are the key properties of 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?

2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 367.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 118391583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).