6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one

C8H4F3NOS — CID 24728954

IUPAC6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)4-1-2-5-6(3-4)14-7(13)12-5/h1-3H,(H,12,13)
InChIKeyKEZZFJQCDUJFJY-UHFFFAOYSA-N
MW219.19 g/mol
LogP2.61
Rot. Bonds

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

6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one (PubChem CID 24728954) has the molecular formula C8H4F3NOS and a molecular weight of 219.19 g/mol. Its IUPAC name is 6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one
PubChem CID24728954
Molecular FormulaC8H4F3NOS
Molecular Weight219.19 g/mol
Exact Mass219.00
IUPAC Name6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C8H4F3NOS/c9-8(10,11)4-1-2-5-6(3-4)14-7(13)12-5/h1-3H,(H,12,13)
InChIKeyKEZZFJQCDUJFJY-UHFFFAOYSA-N
XLogP2.61
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzothiazolone
CID 13625
2-Benzothiazolinone, 6-fluoro-
CID 44667
6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one
CID 86342396
5-Methylbenzo[d]thiazol-2(3H)-one
CID 2801506
5-(Trifluoromethyl)-1,3-benzothiazole-2-thiol
CID 685979
6-Methylbenzo[D]thiazole-2-thiol
CID 7060852
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzothiazol-2(3H)-one
CID 138396397
2(3H)-Benzothiazolone, 4,6-dimethyl-
CID 3062284
4-Methylbenzo[d]thiazol-2-ol
CID 12770880
6-pentyl-3H-1,3-benzothiazol-2-one
CID 10704229
2(3H)-Benzothiazolone, 6-propyl-
CID 10726444
6-(Trifluoromethyl)benzo[d]thiazole-2(3H)-thione
CID 11299306

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one (CID 24728954) is 6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is KEZZFJQCDUJFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NOS/c9-8(10,11)4-1-2-5-6(3-4)14-7(13)12-5/h1-3H,(H,12,13).
What are the key properties of 6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one?
6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 219.19 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 24728954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).