4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline

C16H14FNOS — CID 46946967

IUPAC4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline
SMILESNc1ccc(-c2cc3ccc(OCCF)cc3s2)cc1
InChIInChI=1S/C16H14FNOS/c17-7-8-19-14-6-3-12-9-15(20-16(12)10-14)11-1-4-13(18)5-2-11/h1-6,9-10H,7-8,18H2
InChIKeyBJMRFKGKFKRVEG-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.50
Rot. Bonds4

About 4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline

4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline (PubChem CID 46946967) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline.

Molecular Properties

Compound Name4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline
PubChem CID46946967
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline
SMILESNc1ccc(-c2cc3ccc(OCCF)cc3s2)cc1
InChIInChI=1S/C16H14FNOS/c17-7-8-19-14-6-3-12-9-15(20-16(12)10-14)11-1-4-13(18)5-2-11/h1-6,9-10H,7-8,18H2
InChIKeyBJMRFKGKFKRVEG-UHFFFAOYSA-N
XLogP4.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline?
The IUPAC name of 4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline (CID 46946967) is 4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline.
What is the SMILES notation for 4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline?
The canonical SMILES for 4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline is Nc1ccc(-c2cc3ccc(OCCF)cc3s2)cc1.
What is the InChIKey of 4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline?
The InChIKey is BJMRFKGKFKRVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS/c17-7-8-19-14-6-3-12-9-15(20-16(12)10-14)11-1-4-13(18)5-2-11/h1-6,9-10H,7-8,18H2.
What are the key properties of 4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline?
4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline has a molecular weight of 287.36 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]aniline is sourced from PubChem (CID 46946967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).