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

C20H20F3N3O3 — CID 118391588

IUPAC2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCC(C)OC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C20H20F3N3O3/c1-11(2)28-15-9-26(10-15)17-8-14(7-16-18(17)25-29-24-16)12-4-3-5-13(6-12)19(27)20(21,22)23/h3-8,11,15,19,27H,9-10H2,1-2H3
InChIKeyWJMVDOYTMCQMOP-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.10
Rot. Bonds5

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

2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 118391588) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID118391588
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCC(C)OC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1
InChIInChI=1S/C20H20F3N3O3/c1-11(2)28-15-9-26(10-15)17-8-14(7-16-18(17)25-29-24-16)12-4-3-5-13(6-12)19(27)20(21,22)23/h3-8,11,15,19,27H,9-10H2,1-2H3
InChIKeyWJMVDOYTMCQMOP-UHFFFAOYSA-N
XLogP4.10
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.10
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-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 118391588) is 2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is CC(C)OC1CN(c2cc(-c3cccc(C(O)C(F)(F)F)c3)cc3nonc23)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is WJMVDOYTMCQMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-11(2)28-15-9-26(10-15)17-8-14(7-16-18(17)25-29-24-16)12-4-3-5-13(6-12)19(27)20(21,22)23/h3-8,11,15,19,27H,9-10H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-(3-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 407.39 g/mol, XLogP of 4.10, 5 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-propan-2-yloxyazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 118391588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).