[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol

C13H13F3OS — CID 66883283

IUPAC[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol
SMILESCC(C)c1c(CO)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H13F3OS/c1-7(2)12-9-4-3-8(13(14,15)16)5-10(9)18-11(12)6-17/h3-5,7,17H,6H2,1-2H3
InChIKeyCNYNWZXHZPZDDI-UHFFFAOYSA-N
MW274.31 g/mol
LogP4.54
Rot. Bonds2

About [3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol

[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol (PubChem CID 66883283) has the molecular formula C13H13F3OS and a molecular weight of 274.31 g/mol. Its IUPAC name is [3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol.

Molecular Properties

Compound Name[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol
PubChem CID66883283
Molecular FormulaC13H13F3OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol
SMILESCC(C)c1c(CO)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H13F3OS/c1-7(2)12-9-4-3-8(13(14,15)16)5-10(9)18-11(12)6-17/h3-5,7,17H,6H2,1-2H3
InChIKeyCNYNWZXHZPZDDI-UHFFFAOYSA-N
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol?
The IUPAC name of [3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol (CID 66883283) is [3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol.
What is the SMILES notation for [3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol?
The canonical SMILES for [3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol is CC(C)c1c(CO)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of [3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol?
The InChIKey is CNYNWZXHZPZDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3OS/c1-7(2)12-9-4-3-8(13(14,15)16)5-10(9)18-11(12)6-17/h3-5,7,17H,6H2,1-2H3.
What are the key properties of [3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol?
[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol has a molecular weight of 274.31 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methanol is sourced from PubChem (CID 66883283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).