2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole

C15H18F3NS — CID 134415209

IUPAC2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole
SMILESCC(C)c1cc(C(F)(F)F)c2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C15H18F3NS/c1-8(2)9-6-10(15(16,17)18)12-11(7-9)20-13(19-12)14(3,4)5/h6-8H,1-5H3
InChIKeyYZGXWOMFWFJXIK-UHFFFAOYSA-N
MW301.38 g/mol
LogP5.74
Rot. Bonds1

About 2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole

2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 134415209) has the molecular formula C15H18F3NS and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole
PubChem CID134415209
Molecular FormulaC15H18F3NS
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole
SMILESCC(C)c1cc(C(F)(F)F)c2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C15H18F3NS/c1-8(2)9-6-10(15(16,17)18)12-11(7-9)20-13(19-12)14(3,4)5/h6-8H,1-5H3
InChIKeyYZGXWOMFWFJXIK-UHFFFAOYSA-N
XLogP5.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.38
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole (CID 134415209) is 2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole is CC(C)c1cc(C(F)(F)F)c2nc(C(C)(C)C)sc2c1.
What is the InChIKey of 2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is YZGXWOMFWFJXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NS/c1-8(2)9-6-10(15(16,17)18)12-11(7-9)20-13(19-12)14(3,4)5/h6-8H,1-5H3.
What are the key properties of 2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole?
2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 301.38 g/mol, XLogP of 5.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-propan-2-yl-4-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 134415209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).