2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole

C9H13F2N3S — CID 172900844

IUPAC2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CC(F)(F)C2)s1
InChIInChI=1S/C9H13F2N3S/c1-8(2,3)6-12-13-7(15-6)14-4-9(10,11)5-14/h4-5H2,1-3H3
InChIKeyUOJKJINOLOJDRA-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.29
Rot. Bonds1

About 2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole

2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole (PubChem CID 172900844) has the molecular formula C9H13F2N3S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole
PubChem CID172900844
Molecular FormulaC9H13F2N3S
Molecular Weight233.29 g/mol
Exact Mass233.08
IUPAC Name2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CC(F)(F)C2)s1
InChIInChI=1S/C9H13F2N3S/c1-8(2,3)6-12-13-7(15-6)14-4-9(10,11)5-14/h4-5H2,1-3H3
InChIKeyUOJKJINOLOJDRA-UHFFFAOYSA-N
XLogP2.29
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole (CID 172900844) is 2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole is CC(C)(C)c1nnc(N2CC(F)(F)C2)s1.
What is the InChIKey of 2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is UOJKJINOLOJDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3S/c1-8(2,3)6-12-13-7(15-6)14-4-9(10,11)5-14/h4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole?
2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 233.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3,3-difluoroazetidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 172900844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).