2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol

C18H15F3O2S — CID 22313924

IUPAC2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol
SMILESCc1sc2cc(OCCO)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O2S/c1-11-17(12-2-4-13(5-3-12)18(19,20)21)15-7-6-14(23-9-8-22)10-16(15)24-11/h2-7,10,22H,8-9H2,1H3
InChIKeyQKOSACRGEJOGBB-UHFFFAOYSA-N
MW352.38 g/mol
LogP5.27
Rot. Bonds4

About 2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol

2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol (PubChem CID 22313924) has the molecular formula C18H15F3O2S and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol
PubChem CID22313924
Molecular FormulaC18H15F3O2S
Molecular Weight352.38 g/mol
Exact Mass352.07
IUPAC Name2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol
SMILESCc1sc2cc(OCCO)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H15F3O2S/c1-11-17(12-2-4-13(5-3-12)18(19,20)21)15-7-6-14(23-9-8-22)10-16(15)24-11/h2-7,10,22H,8-9H2,1H3
InChIKeyQKOSACRGEJOGBB-UHFFFAOYSA-N
XLogP5.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.38
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol?
The IUPAC name of 2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol (CID 22313924) is 2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol.
What is the SMILES notation for 2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol?
The canonical SMILES for 2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol is Cc1sc2cc(OCCO)ccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol?
The InChIKey is QKOSACRGEJOGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O2S/c1-11-17(12-2-4-13(5-3-12)18(19,20)21)15-7-6-14(23-9-8-22)10-16(15)24-11/h2-7,10,22H,8-9H2,1H3.
What are the key properties of 2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol?
2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol has a molecular weight of 352.38 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethanol is sourced from PubChem (CID 22313924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).