2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol

C11H5F4N3O2S — CID 123464269

IUPAC2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol
SMILESOC(c1cnc(-c2cc(F)c3nonc3c2)s1)C(F)(F)F
InChIInChI=1S/C11H5F4N3O2S/c12-5-1-4(2-6-8(5)18-20-17-6)10-16-3-7(21-10)9(19)11(13,14)15/h1-3,9,19H
InChIKeyZXEGYPRBTSWYKS-UHFFFAOYSA-N
MW319.24 g/mol
LogP3.08
Rot. Bonds2

About 2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol

2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol (PubChem CID 123464269) has the molecular formula C11H5F4N3O2S and a molecular weight of 319.24 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol
PubChem CID123464269
Molecular FormulaC11H5F4N3O2S
Molecular Weight319.24 g/mol
Exact Mass319.00
IUPAC Name2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol
SMILESOC(c1cnc(-c2cc(F)c3nonc3c2)s1)C(F)(F)F
InChIInChI=1S/C11H5F4N3O2S/c12-5-1-4(2-6-8(5)18-20-17-6)10-16-3-7(21-10)9(19)11(13,14)15/h1-3,9,19H
InChIKeyZXEGYPRBTSWYKS-UHFFFAOYSA-N
XLogP3.08
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 53.08
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-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol (CID 123464269) is 2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol is OC(c1cnc(-c2cc(F)c3nonc3c2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol?
The InChIKey is ZXEGYPRBTSWYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F4N3O2S/c12-5-1-4(2-6-8(5)18-20-17-6)10-16-3-7(21-10)9(19)11(13,14)15/h1-3,9,19H.
What are the key properties of 2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol?
2,2,2-trifluoro-1-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol has a molecular weight of 319.24 g/mol, XLogP of 3.08, 2 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-[2-(4-fluoro-2,1,3-benzoxadiazol-6-yl)-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 123464269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).