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

C22H23F3N4O3 — CID 123317489

IUPAC2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESOC(c1ccccc1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1)C(F)(F)F
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)21(30)17-4-2-1-3-16(17)15-9-18-20(27-32-26-18)19(10-15)29-12-14(13-29)11-28-5-7-31-8-6-28/h1-4,9-10,14,21,30H,5-8,11-13H2
InChIKeySGXVRRVPTZXKEC-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.25
Rot. Bonds5

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

2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 123317489) has the molecular formula C22H23F3N4O3 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID123317489
Molecular FormulaC22H23F3N4O3
Molecular Weight448.45 g/mol
Exact Mass448.17
IUPAC Name2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESOC(c1ccccc1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1)C(F)(F)F
InChIInChI=1S/C22H23F3N4O3/c23-22(24,25)21(30)17-4-2-1-3-16(17)15-9-18-20(27-32-26-18)19(10-15)29-12-14(13-29)11-28-5-7-31-8-6-28/h1-4,9-10,14,21,30H,5-8,11-13H2
InChIKeySGXVRRVPTZXKEC-UHFFFAOYSA-N
XLogP3.25
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 123317489) is 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is OC(c1ccccc1-c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is SGXVRRVPTZXKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/c23-22(24,25)21(30)17-4-2-1-3-16(17)15-9-18-20(27-32-26-18)19(10-15)29-12-14(13-29)11-28-5-7-31-8-6-28/h1-4,9-10,14,21,30H,5-8,11-13H2.
What are the key properties of 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 448.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 123317489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).