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

C16H22FNOS — CID 134411058

IUPAC2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole
SMILESCC(C)(C)c1cc(OCF)c2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C16H22FNOS/c1-15(2,3)10-7-11(19-9-17)13-12(8-10)20-14(18-13)16(4,5)6/h7-8H,9H2,1-6H3
InChIKeyHPNFSLZFRXZNHG-UHFFFAOYSA-N
MW295.42 g/mol
LogP5.20
Rot. Bonds2

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

2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole (PubChem CID 134411058) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole
PubChem CID134411058
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole
SMILESCC(C)(C)c1cc(OCF)c2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C16H22FNOS/c1-15(2,3)10-7-11(19-9-17)13-12(8-10)20-14(18-13)16(4,5)6/h7-8H,9H2,1-6H3
InChIKeyHPNFSLZFRXZNHG-UHFFFAOYSA-N
XLogP5.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.42
LogP ≤ 55.20
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-(fluoromethoxy)-1,3-benzothiazole?
The IUPAC name of 2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole (CID 134411058) is 2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole.
What is the SMILES notation for 2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole?
The canonical SMILES for 2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole is CC(C)(C)c1cc(OCF)c2nc(C(C)(C)C)sc2c1.
What is the InChIKey of 2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole?
The InChIKey is HPNFSLZFRXZNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-15(2,3)10-7-11(19-9-17)13-12(8-10)20-14(18-13)16(4,5)6/h7-8H,9H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole?
2,6-ditert-butyl-4-(fluoromethoxy)-1,3-benzothiazole has a molecular weight of 295.42 g/mol, XLogP of 5.20, 2 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-(fluoromethoxy)-1,3-benzothiazole is sourced from PubChem (CID 134411058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).