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

C19H18F3N3O3 — CID 118391567

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

2,2,2-trifluoro-1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 118391567) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
• PubChem CID: 118391567
• Molecular Formula: C19H18F3N3O3
• Molecular Weight: 393.37 g/mol
• Exact Mass: 393.13
• IUPAC Name: 2,2,2-trifluoro-1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
• SMILES: COC1CCN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
• InChI: InChI=1S/C19H18F3N3O3/c1-27-14-5-6-25(10-14)16-9-13(8-15-17(16)24-28-23-15)11-3-2-4-12(7-11)18(26)19(20,21)22/h2-4,7-9,14,18,26H,5-6,10H2,1H3
• InChIKey: RYHFBZSZFNUWBT-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 71.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.37
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 118391567) is 2,2,2-trifluoro-1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

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

The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is COC1CCN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1.

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

The InChIKey is RYHFBZSZFNUWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-27-14-5-6-25(10-14)16-9-13(8-15-17(16)24-28-23-15)11-3-2-4-12(7-11)18(26)19(20,21)22/h2-4,7-9,14,18,26H,5-6,10H2,1H3.

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

2,2,2-trifluoro-1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 393.37 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 118391567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).