6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene

C16H11F3O2S — CID 90343137

IUPAC6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene
SMILESCOc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)sc2c1
InChIInChI=1S/C16H11F3O2S/c1-20-13-7-4-11-8-14(22-15(11)9-13)10-2-5-12(6-3-10)21-16(17,18)19/h2-9H,1H3
InChIKeyYNRHLWJHXWJRLA-UHFFFAOYSA-N
MW324.32 g/mol
LogP5.48
Rot. Bonds3

About 6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene

6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene (PubChem CID 90343137) has the molecular formula C16H11F3O2S and a molecular weight of 324.32 g/mol. Its IUPAC name is 6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene.

Molecular Properties

Compound Name6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene
PubChem CID90343137
Molecular FormulaC16H11F3O2S
Molecular Weight324.32 g/mol
Exact Mass324.04
IUPAC Name6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene
SMILESCOc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)sc2c1
InChIInChI=1S/C16H11F3O2S/c1-20-13-7-4-11-8-14(22-15(11)9-13)10-2-5-12(6-3-10)21-16(17,18)19/h2-9H,1H3
InChIKeyYNRHLWJHXWJRLA-UHFFFAOYSA-N
XLogP5.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.32
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene?
The IUPAC name of 6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene (CID 90343137) is 6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene.
What is the SMILES notation for 6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene?
The canonical SMILES for 6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene is COc1ccc2cc(-c3ccc(OC(F)(F)F)cc3)sc2c1.
What is the InChIKey of 6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene?
The InChIKey is YNRHLWJHXWJRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O2S/c1-20-13-7-4-11-8-14(22-15(11)9-13)10-2-5-12(6-3-10)21-16(17,18)19/h2-9H,1H3.
What are the key properties of 6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene?
6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene has a molecular weight of 324.32 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene is sourced from PubChem (CID 90343137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).