2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole

C16H20F3NOS — CID 134411035

IUPAC2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole
SMILESCC(C)(C)c1cc(OC(F)(F)F)c2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C16H20F3NOS/c1-14(2,3)9-7-10(21-16(17,18)19)12-11(8-9)22-13(20-12)15(4,5)6/h7-8H,1-6H3
InChIKeyTVLCXXHYPPCPDT-UHFFFAOYSA-N
MW331.40 g/mol
LogP5.79
Rot. Bonds1

About 2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole

2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole (PubChem CID 134411035) has the molecular formula C16H20F3NOS and a molecular weight of 331.40 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole
PubChem CID134411035
Molecular FormulaC16H20F3NOS
Molecular Weight331.40 g/mol
Exact Mass331.12
IUPAC Name2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole
SMILESCC(C)(C)c1cc(OC(F)(F)F)c2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C16H20F3NOS/c1-14(2,3)9-7-10(21-16(17,18)19)12-11(8-9)22-13(20-12)15(4,5)6/h7-8H,1-6H3
InChIKeyTVLCXXHYPPCPDT-UHFFFAOYSA-N
XLogP5.79
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.40
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole?
The IUPAC name of 2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole (CID 134411035) is 2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole.
What is the SMILES notation for 2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole?
The canonical SMILES for 2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole is CC(C)(C)c1cc(OC(F)(F)F)c2nc(C(C)(C)C)sc2c1.
What is the InChIKey of 2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole?
The InChIKey is TVLCXXHYPPCPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NOS/c1-14(2,3)9-7-10(21-16(17,18)19)12-11(8-9)22-13(20-12)15(4,5)6/h7-8H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole?
2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole has a molecular weight of 331.40 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(trifluoromethoxy)-1,3-benzothiazole is sourced from PubChem (CID 134411035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).