2,2,2-trifluoro-1-[6-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-2-pyridinyl]ethanol

C13H7F4N3O2 — CID 129243577

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

2,2,2-trifluoro-1-[6-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-2-pyridinyl]ethanol (PubChem CID 129243577) has the molecular formula C13H7F4N3O2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[6-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-2-pyridinyl]ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[6-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-2-pyridinyl]ethanol
• PubChem CID: 129243577
• Molecular Formula: C13H7F4N3O2
• Molecular Weight: 313.21 g/mol
• Exact Mass: 313.05
• IUPAC Name: 2,2,2-trifluoro-1-[6-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-2-pyridinyl]ethanol
• SMILES: OC(c1cccc(-c2cc(F)c3nonc3c2)n1)C(F)(F)F
• InChI: InChI=1S/C13H7F4N3O2/c14-7-4-6(5-10-11(7)20-22-19-10)8-2-1-3-9(18-8)12(21)13(15,16)17/h1-5,12,21H
• InChIKey: WAEXPZACWFHRGN-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 72.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.21
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoro-1-[6-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-2-pyridinyl]ethanol (CID 129243577) is 2,2,2-trifluoro-1-[6-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-2-pyridinyl]ethanol.

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

The canonical SMILES for 2,2,2-trifluoro-1-[6-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-2-pyridinyl]ethanol is OC(c1cccc(-c2cc(F)c3nonc3c2)n1)C(F)(F)F.

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

The InChIKey is WAEXPZACWFHRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N3O2/c14-7-4-6(5-10-11(7)20-22-19-10)8-2-1-3-9(18-8)12(21)13(15,16)17/h1-5,12,21H.

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

2,2,2-trifluoro-1-[6-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-2-pyridinyl]ethanol has a molecular weight of 313.21 g/mol, XLogP of 3.02, 2 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-[6-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-2-pyridinyl]ethanol is sourced from PubChem (CID 129243577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).