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

C17H15FOS — CID 86097253

IUPAC2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene
SMILESFCCCOc1ccc(-c2cc3ccccc3s2)cc1
InChIInChI=1S/C17H15FOS/c18-10-3-11-19-15-8-6-13(7-9-15)17-12-14-4-1-2-5-16(14)20-17/h1-2,4-9,12H,3,10-11H2
InChIKeyXDORHINMUFSOPE-UHFFFAOYSA-N
MW286.37 g/mol
LogP5.31
Rot. Bonds5

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

2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene (PubChem CID 86097253) has the molecular formula C17H15FOS and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene
PubChem CID86097253
Molecular FormulaC17H15FOS
Molecular Weight286.37 g/mol
Exact Mass286.08
IUPAC Name2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene
SMILESFCCCOc1ccc(-c2cc3ccccc3s2)cc1
InChIInChI=1S/C17H15FOS/c18-10-3-11-19-15-8-6-13(7-9-15)17-12-14-4-1-2-5-16(14)20-17/h1-2,4-9,12H,3,10-11H2
InChIKeyXDORHINMUFSOPE-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene?
The IUPAC name of 2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene (CID 86097253) is 2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene.
What is the SMILES notation for 2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene?
The canonical SMILES for 2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene is FCCCOc1ccc(-c2cc3ccccc3s2)cc1.
What is the InChIKey of 2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene?
The InChIKey is XDORHINMUFSOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FOS/c18-10-3-11-19-15-8-6-13(7-9-15)17-12-14-4-1-2-5-16(14)20-17/h1-2,4-9,12H,3,10-11H2.
What are the key properties of 2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene?
2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene has a molecular weight of 286.37 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoropropoxy)phenyl]-1-benzothiophene is sourced from PubChem (CID 86097253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).