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

C18H16F3N3O2 — CID 118391601

IUPAC2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C18H16F3N3O2/c1-10-8-24(9-10)15-7-13(6-14-16(15)23-26-22-14)11-3-2-4-12(5-11)17(25)18(19,20)21/h2-7,10,17,25H,8-9H2,1H3
InChIKeyGUIHFMRWBOBDHM-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.94
Rot. Bonds3

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

2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 118391601) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID118391601
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C18H16F3N3O2/c1-10-8-24(9-10)15-7-13(6-14-16(15)23-26-22-14)11-3-2-4-12(5-11)17(25)18(19,20)21/h2-7,10,17,25H,8-9H2,1H3
InChIKeyGUIHFMRWBOBDHM-UHFFFAOYSA-N
XLogP3.94
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 118391601) is 2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is CC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is GUIHFMRWBOBDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-10-8-24(9-10)15-7-13(6-14-16(15)23-26-22-14)11-3-2-4-12(5-11)17(25)18(19,20)21/h2-7,10,17,25H,8-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-(3-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 363.34 g/mol, XLogP of 3.94, 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-methylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 118391601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).