2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C11H6F6OS — CID 90050385

IUPAC2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1cccc2ccsc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H6F6OS/c12-10(13,14)9(18,11(15,16)17)7-3-1-2-6-4-5-19-8(6)7/h1-5,18H
InChIKeyBXHRRWRDORAJJF-UHFFFAOYSA-N
MW300.22 g/mol
LogP4.21
Rot. Bonds1

About 2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 90050385) has the molecular formula C11H6F6OS and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID90050385
Molecular FormulaC11H6F6OS
Molecular Weight300.22 g/mol
Exact Mass300.00
IUPAC Name2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESOC(c1cccc2ccsc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H6F6OS/c12-10(13,14)9(18,11(15,16)17)7-3-1-2-6-4-5-19-8(6)7/h1-5,18H
InChIKeyBXHRRWRDORAJJF-UHFFFAOYSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 90050385) is 2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is OC(c1cccc2ccsc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is BXHRRWRDORAJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6OS/c12-10(13,14)9(18,11(15,16)17)7-3-1-2-6-4-5-19-8(6)7/h1-5,18H.
What are the key properties of 2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 300.22 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-7-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 90050385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).