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

C21H21F3N4O3 — CID 118391589

IUPAC2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESOC(c1cccc(-c2cc(N3CC(N4CCOCC4)C3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)20(29)14-3-1-2-13(8-14)15-9-17-19(26-31-25-17)18(10-15)28-11-16(12-28)27-4-6-30-7-5-27/h1-3,8-10,16,20,29H,4-7,11-12H2
InChIKeyITWZXQZKYKZJRH-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.01
Rot. Bonds4

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

2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 118391589) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID118391589
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESOC(c1cccc(-c2cc(N3CC(N4CCOCC4)C3)c3nonc3c2)c1)C(F)(F)F
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)20(29)14-3-1-2-13(8-14)15-9-17-19(26-31-25-17)18(10-15)28-11-16(12-28)27-4-6-30-7-5-27/h1-3,8-10,16,20,29H,4-7,11-12H2
InChIKeyITWZXQZKYKZJRH-UHFFFAOYSA-N
XLogP3.01
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.01
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-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 118391589) is 2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is OC(c1cccc(-c2cc(N3CC(N4CCOCC4)C3)c3nonc3c2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is ITWZXQZKYKZJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c22-21(23,24)20(29)14-3-1-2-13(8-14)15-9-17-19(26-31-25-17)18(10-15)28-11-16(12-28)27-4-6-30-7-5-27/h1-3,8-10,16,20,29H,4-7,11-12H2.
What are the key properties of 2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 434.42 g/mol, XLogP of 3.01, 4 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-[3-[4-(3-morpholin-4-ylazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 118391589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).