1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol

C17H13F3OS — CID 134833304

IUPAC1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(Cc1cccc(C(F)(F)F)c1)c1csc2ccccc12
InChIInChI=1S/C17H13F3OS/c18-17(19,20)12-5-3-4-11(8-12)9-15(21)14-10-22-16-7-2-1-6-13(14)16/h1-8,10,15,21H,9H2
InChIKeyIEYCLRUBEUDGGF-UHFFFAOYSA-N
MW322.35 g/mol
LogP5.20
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol

1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 134833304) has the molecular formula C17H13F3OS and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID134833304
Molecular FormulaC17H13F3OS
Molecular Weight322.35 g/mol
Exact Mass322.06
IUPAC Name1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(Cc1cccc(C(F)(F)F)c1)c1csc2ccccc12
InChIInChI=1S/C17H13F3OS/c18-17(19,20)12-5-3-4-11(8-12)9-15(21)14-10-22-16-7-2-1-6-13(14)16/h1-8,10,15,21H,9H2
InChIKeyIEYCLRUBEUDGGF-UHFFFAOYSA-N
XLogP5.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.35
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol (CID 134833304) is 1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol is OC(Cc1cccc(C(F)(F)F)c1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is IEYCLRUBEUDGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3OS/c18-17(19,20)12-5-3-4-11(8-12)9-15(21)14-10-22-16-7-2-1-6-13(14)16/h1-8,10,15,21H,9H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol?
1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 322.35 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 134833304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).