6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one

C10H4F7NOS — CID 138396397

IUPAC6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2s1
InChIInChI=1S/C10H4F7NOS/c11-8(9(12,13)14,10(15,16)17)4-1-2-5-6(3-4)20-7(19)18-5/h1-3H,(H,18,19)
InChIKeyHXHVTGAPDFOURG-UHFFFAOYSA-N
MW319.20 g/mol
LogP3.88
Rot. Bonds1

About 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one

6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one (PubChem CID 138396397) has the molecular formula C10H4F7NOS and a molecular weight of 319.20 g/mol. Its IUPAC name is 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one
PubChem CID138396397
Molecular FormulaC10H4F7NOS
Molecular Weight319.20 g/mol
Exact Mass318.99
IUPAC Name6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2s1
InChIInChI=1S/C10H4F7NOS/c11-8(9(12,13)14,10(15,16)17)4-1-2-5-6(3-4)20-7(19)18-5/h1-3H,(H,18,19)
InChIKeyHXHVTGAPDFOURG-UHFFFAOYSA-N
XLogP3.88
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one (CID 138396397) is 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2s1.
What is the InChIKey of 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one?
The InChIKey is HXHVTGAPDFOURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F7NOS/c11-8(9(12,13)14,10(15,16)17)4-1-2-5-6(3-4)20-7(19)18-5/h1-3H,(H,18,19).
What are the key properties of 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one?
6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one has a molecular weight of 319.20 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 138396397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).