1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol

C11H7F6NOS — CID 79872287

IUPAC1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol
SMILESOC(Cc1nc2cc(C(F)(F)F)ccc2s1)C(F)(F)F
InChIInChI=1S/C11H7F6NOS/c12-10(13,14)5-1-2-7-6(3-5)18-9(20-7)4-8(19)11(15,16)17/h1-3,8,19H,4H2
InChIKeyUGSFIGAQZQYFFJ-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.78
Rot. Bonds2

About 1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol

1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol (PubChem CID 79872287) has the molecular formula C11H7F6NOS and a molecular weight of 315.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol
PubChem CID79872287
Molecular FormulaC11H7F6NOS
Molecular Weight315.24 g/mol
Exact Mass315.02
IUPAC Name1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol
SMILESOC(Cc1nc2cc(C(F)(F)F)ccc2s1)C(F)(F)F
InChIInChI=1S/C11H7F6NOS/c12-10(13,14)5-1-2-7-6(3-5)18-9(20-7)4-8(19)11(15,16)17/h1-3,8,19H,4H2
InChIKeyUGSFIGAQZQYFFJ-UHFFFAOYSA-N
XLogP3.78
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol (CID 79872287) is 1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol is OC(Cc1nc2cc(C(F)(F)F)ccc2s1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol?
The InChIKey is UGSFIGAQZQYFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6NOS/c12-10(13,14)5-1-2-7-6(3-5)18-9(20-7)4-8(19)11(15,16)17/h1-3,8,19H,4H2.
What are the key properties of 1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol?
1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol has a molecular weight of 315.24 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-2-ol is sourced from PubChem (CID 79872287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).