4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline

C17H16FNOS — CID 46947161

IUPAC4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline
SMILESNc1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1
InChIInChI=1S/C17H16FNOS/c18-8-1-9-20-15-7-4-13-10-16(21-17(13)11-15)12-2-5-14(19)6-3-12/h2-7,10-11H,1,8-9,19H2
InChIKeyJMDDOBPHTRBDLX-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.89
Rot. Bonds5

About 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline

4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline (PubChem CID 46947161) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline.

Molecular Properties

Compound Name4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline
PubChem CID46947161
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline
SMILESNc1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1
InChIInChI=1S/C17H16FNOS/c18-8-1-9-20-15-7-4-13-10-16(21-17(13)11-15)12-2-5-14(19)6-3-12/h2-7,10-11H,1,8-9,19H2
InChIKeyJMDDOBPHTRBDLX-UHFFFAOYSA-N
XLogP4.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline?
The IUPAC name of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline (CID 46947161) is 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline.
What is the SMILES notation for 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline?
The canonical SMILES for 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline is Nc1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1.
What is the InChIKey of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline?
The InChIKey is JMDDOBPHTRBDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c18-8-1-9-20-15-7-4-13-10-16(21-17(13)11-15)12-2-5-14(19)6-3-12/h2-7,10-11H,1,8-9,19H2.
What are the key properties of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline?
4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline has a molecular weight of 301.39 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]aniline is sourced from PubChem (CID 46947161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).