2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene

C17H13F3OS — CID 46228121

IUPAC2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2CC(F)(F)F)cc1
InChIInChI=1S/C17H13F3OS/c1-21-12-8-6-11(7-9-12)16-14(10-17(18,19)20)13-4-2-3-5-15(13)22-16/h2-9H,10H2,1H3
InChIKeyPGVUXLHQDNMMEN-UHFFFAOYSA-N
MW322.35 g/mol
LogP5.68
Rot. Bonds3

About 2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene

2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene (PubChem CID 46228121) has the molecular formula C17H13F3OS and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene
PubChem CID46228121
Molecular FormulaC17H13F3OS
Molecular Weight322.35 g/mol
Exact Mass322.06
IUPAC Name2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene
SMILESCOc1ccc(-c2sc3ccccc3c2CC(F)(F)F)cc1
InChIInChI=1S/C17H13F3OS/c1-21-12-8-6-11(7-9-12)16-14(10-17(18,19)20)13-4-2-3-5-15(13)22-16/h2-9H,10H2,1H3
InChIKeyPGVUXLHQDNMMEN-UHFFFAOYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.35
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene?
The IUPAC name of 2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene (CID 46228121) is 2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene is COc1ccc(-c2sc3ccccc3c2CC(F)(F)F)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene?
The InChIKey is PGVUXLHQDNMMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3OS/c1-21-12-8-6-11(7-9-12)16-14(10-17(18,19)20)13-4-2-3-5-15(13)22-16/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene?
2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene has a molecular weight of 322.35 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1-benzothiophene is sourced from PubChem (CID 46228121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).