2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene

C21H13F3S — CID 141101540

IUPAC2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene
SMILESFC(F)(F)c1cc(-c2cc3ccccc3s2)ccc1-c1ccccc1
InChIInChI=1S/C21H13F3S/c22-21(23,24)18-12-16(10-11-17(18)14-6-2-1-3-7-14)20-13-15-8-4-5-9-19(15)25-20/h1-13H
InChIKeyWNBITPNJOOMAMO-UHFFFAOYSA-N
MW354.40 g/mol
LogP7.25
Rot. Bonds2

About 2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene

2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene (PubChem CID 141101540) has the molecular formula C21H13F3S and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene
PubChem CID141101540
Molecular FormulaC21H13F3S
Molecular Weight354.40 g/mol
Exact Mass354.07
IUPAC Name2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene
SMILESFC(F)(F)c1cc(-c2cc3ccccc3s2)ccc1-c1ccccc1
InChIInChI=1S/C21H13F3S/c22-21(23,24)18-12-16(10-11-17(18)14-6-2-1-3-7-14)20-13-15-8-4-5-9-19(15)25-20/h1-13H
InChIKeyWNBITPNJOOMAMO-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.40
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene?
The IUPAC name of 2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene (CID 141101540) is 2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene.
What is the SMILES notation for 2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene?
The canonical SMILES for 2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene is FC(F)(F)c1cc(-c2cc3ccccc3s2)ccc1-c1ccccc1.
What is the InChIKey of 2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene?
The InChIKey is WNBITPNJOOMAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3S/c22-21(23,24)18-12-16(10-11-17(18)14-6-2-1-3-7-14)20-13-15-8-4-5-9-19(15)25-20/h1-13H.
What are the key properties of 2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene?
2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene has a molecular weight of 354.40 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene is sourced from PubChem (CID 141101540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).