(E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol

C18H21F3N4O3 — CID 129243586

IUPAC(E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol
SMILESOC(/C=C/c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1)C(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)16(26)2-1-12-7-14-17(23-28-22-14)15(8-12)25-10-13(11-25)9-24-3-5-27-6-4-24/h1-2,7-8,13,16,26H,3-6,9-11H2/b2-1+
InChIKeyXPBPQWKQKHVMBA-OWOJBTEDSA-N
MW398.39 g/mol
LogP1.93
Rot. Bonds5

About (E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol

(E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol (PubChem CID 129243586) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol
PubChem CID129243586
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name(E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol
SMILESOC(/C=C/c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1)C(F)(F)F
InChIInChI=1S/C18H21F3N4O3/c19-18(20,21)16(26)2-1-12-7-14-17(23-28-22-14)15(8-12)25-10-13(11-25)9-24-3-5-27-6-4-24/h1-2,7-8,13,16,26H,3-6,9-11H2/b2-1+
InChIKeyXPBPQWKQKHVMBA-OWOJBTEDSA-N
XLogP1.93
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol?
The IUPAC name of (E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol (CID 129243586) is (E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol is OC(/C=C/c1cc(N2CC(CN3CCOCC3)C2)c2nonc2c1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol?
The InChIKey is XPBPQWKQKHVMBA-OWOJBTEDSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c19-18(20,21)16(26)2-1-12-7-14-17(23-28-22-14)15(8-12)25-10-13(11-25)9-24-3-5-27-6-4-24/h1-2,7-8,13,16,26H,3-6,9-11H2/b2-1+.
What are the key properties of (E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol?
(E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol has a molecular weight of 398.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]but-3-en-2-ol is sourced from PubChem (CID 129243586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).