4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline

C19H20FNOS — CID 46947168

IUPAC4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1
InChIInChI=1S/C19H20FNOS/c1-21(2)16-7-4-14(5-8-16)18-12-15-6-9-17(13-19(15)23-18)22-11-3-10-20/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyQQSUWPIYVKSLMY-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.37
Rot. Bonds6

About 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline

4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline (PubChem CID 46947168) has the molecular formula C19H20FNOS and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline
PubChem CID46947168
Molecular FormulaC19H20FNOS
Molecular Weight329.44 g/mol
Exact Mass329.12
IUPAC Name4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1
InChIInChI=1S/C19H20FNOS/c1-21(2)16-7-4-14(5-8-16)18-12-15-6-9-17(13-19(15)23-18)22-11-3-10-20/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyQQSUWPIYVKSLMY-UHFFFAOYSA-N
XLogP5.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-(4-methoxyphenyl)thiophen-2-yl)-N,N-dimethylbenzenamine
CID 44408841
4-[2-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]-1-benzothiophen-5-yl]morpholine
CID 24818801
4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]aniline
CID 25058308
3-[2-[4-(Dimethylamino)phenyl]-5-methoxy-1-benzothiophen-3-yl]prop-2-yn-1-ol
CID 44142494
N-(2-fluoroethyl)-4-(5-(4-methoxyphenyl)thiophen-2-yl)benzenamine
CID 44408848
4-[3-(3-Fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)-1-benzothiophen-5-yl]morpholine
CID 24818802
4-[2-[2-(2-methoxyphenyl)-1-benzothiophen-3-yl]ethynyl]-N,N-dimethylaniline
CID 25058325
Isupsl-cho-5-460B
CID 44142495
Isupsl-cho-5-460C
CID 44142496
1-[2-(4-Methoxyphenyl)-1-benzothiophen-3-yl]piperidine
CID 12190200
1-[4-[[2-[4-(2-Pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]pyrrolidine
CID 44378289
6-Benzyloxy-2-dimethylaminobenzo[b]thiophene
CID 10612994

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline (CID 46947168) is 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2cc3ccc(OCCCF)cc3s2)cc1.
What is the InChIKey of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline?
The InChIKey is QQSUWPIYVKSLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNOS/c1-21(2)16-7-4-14(5-8-16)18-12-15-6-9-17(13-19(15)23-18)22-11-3-10-20/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of 4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline?
4-[6-(3-fluoropropoxy)-1-benzothiophen-2-yl]-N,N-dimethylaniline has a molecular weight of 329.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 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]-N,N-dimethylaniline is sourced from PubChem (CID 46947168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).