2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene

C21H14F2OS — CID 167296286

IUPAC2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene
SMILESCOc1ccc(-c2ccc(-c3cc4ccccc4s3)c(F)c2F)cc1
InChIInChI=1S/C21H14F2OS/c1-24-15-8-6-13(7-9-15)16-10-11-17(21(23)20(16)22)19-12-14-4-2-3-5-18(14)25-19/h2-12H,1H3
InChIKeyIRVWPDHXEHSGEH-UHFFFAOYSA-N
MW352.41 g/mol
LogP6.52
Rot. Bonds3

About 2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene

2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene (PubChem CID 167296286) has the molecular formula C21H14F2OS and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene
PubChem CID167296286
Molecular FormulaC21H14F2OS
Molecular Weight352.41 g/mol
Exact Mass352.07
IUPAC Name2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene
SMILESCOc1ccc(-c2ccc(-c3cc4ccccc4s3)c(F)c2F)cc1
InChIInChI=1S/C21H14F2OS/c1-24-15-8-6-13(7-9-15)16-10-11-17(21(23)20(16)22)19-12-14-4-2-3-5-18(14)25-19/h2-12H,1H3
InChIKeyIRVWPDHXEHSGEH-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene?
The IUPAC name of 2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene (CID 167296286) is 2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene.
What is the SMILES notation for 2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene?
The canonical SMILES for 2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene is COc1ccc(-c2ccc(-c3cc4ccccc4s3)c(F)c2F)cc1.
What is the InChIKey of 2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene?
The InChIKey is IRVWPDHXEHSGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2OS/c1-24-15-8-6-13(7-9-15)16-10-11-17(21(23)20(16)22)19-12-14-4-2-3-5-18(14)25-19/h2-12H,1H3.
What are the key properties of 2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene?
2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene has a molecular weight of 352.41 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(4-methoxyphenyl)phenyl]-1-benzothiophene is sourced from PubChem (CID 167296286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).