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

C18H16F3N3O3 — CID 118397133

IUPAC2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCOC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C18H16F3N3O3/c1-26-13-8-24(9-13)15-7-12(6-14-16(15)23-27-22-14)10-3-2-4-11(5-10)17(25)18(19,20)21/h2-7,13,17,25H,8-9H2,1H3
InChIKeySETGKJWSJNBEKS-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.32
Rot. Bonds4

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

2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 118397133) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID118397133
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCOC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C18H16F3N3O3/c1-26-13-8-24(9-13)15-7-12(6-14-16(15)23-27-22-14)10-3-2-4-11(5-10)17(25)18(19,20)21/h2-7,13,17,25H,8-9H2,1H3
InChIKeySETGKJWSJNBEKS-UHFFFAOYSA-N
XLogP3.32
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 118397133) is 2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is COC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is SETGKJWSJNBEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-26-13-8-24(9-13)15-7-12(6-14-16(15)23-27-22-14)10-3-2-4-11(5-10)17(25)18(19,20)21/h2-7,13,17,25H,8-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-(3-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 379.34 g/mol, XLogP of 3.32, 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-methoxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 118397133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).