6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene

C16H12FNO3S — CID 46946964

IUPAC6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1ccc(-c2cc3ccc(OCCF)cc3s2)cc1
InChIInChI=1S/C16H12FNO3S/c17-7-8-21-14-6-3-12-9-15(22-16(12)10-14)11-1-4-13(5-2-11)18(19)20/h1-6,9-10H,7-8H2
InChIKeyKFOLRQHABSFKNH-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.82
Rot. Bonds5

About 6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene

6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene (PubChem CID 46946964) has the molecular formula C16H12FNO3S and a molecular weight of 317.34 g/mol. Its IUPAC name is 6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene.

Molecular Properties

Compound Name6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene
PubChem CID46946964
Molecular FormulaC16H12FNO3S
Molecular Weight317.34 g/mol
Exact Mass317.05
IUPAC Name6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene
SMILESO=[N+]([O-])c1ccc(-c2cc3ccc(OCCF)cc3s2)cc1
InChIInChI=1S/C16H12FNO3S/c17-7-8-21-14-6-3-12-9-15(22-16(12)10-14)11-1-4-13(5-2-11)18(19)20/h1-6,9-10H,7-8H2
InChIKeyKFOLRQHABSFKNH-UHFFFAOYSA-N
XLogP4.82
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene?
The IUPAC name of 6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene (CID 46946964) is 6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene.
What is the SMILES notation for 6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene?
The canonical SMILES for 6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene is O=[N+]([O-])c1ccc(-c2cc3ccc(OCCF)cc3s2)cc1.
What is the InChIKey of 6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene?
The InChIKey is KFOLRQHABSFKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3S/c17-7-8-21-14-6-3-12-9-15(22-16(12)10-14)11-1-4-13(5-2-11)18(19)20/h1-6,9-10H,7-8H2.
What are the key properties of 6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene?
6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene has a molecular weight of 317.34 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoroethoxy)-2-(4-nitrophenyl)-1-benzothiophene is sourced from PubChem (CID 46946964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).