N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline

C17H18FNS — CID 79315604

IUPACN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline
SMILESCCN(CC1CSc2ccccc21)c1ccccc1F
InChIInChI=1S/C17H18FNS/c1-2-19(16-9-5-4-8-15(16)18)11-13-12-20-17-10-6-3-7-14(13)17/h3-10,13H,2,11-12H2,1H3
InChIKeyHLOXNRKFWOEAPQ-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.54
Rot. Bonds4

About N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline (PubChem CID 79315604) has the molecular formula C17H18FNS and a molecular weight of 287.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline
PubChem CID79315604
Molecular FormulaC17H18FNS
Molecular Weight287.40 g/mol
Exact Mass287.11
IUPAC NameN-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline
SMILESCCN(CC1CSc2ccccc21)c1ccccc1F
InChIInChI=1S/C17H18FNS/c1-2-19(16-9-5-4-8-15(16)18)11-13-12-20-17-10-6-3-7-14(13)17/h3-10,13H,2,11-12H2,1H3
InChIKeyHLOXNRKFWOEAPQ-UHFFFAOYSA-N
XLogP4.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-methylaniline
CID 79318520
N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine
CID 80691843
N-ethyl-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 102819482
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
CID 79226851
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-1-methoxypropan-2-amine
CID 79315742
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]-N,N-diethylacetamide
CID 79315662
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79716245
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanenitrile
CID 79220946
4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine
CID 107466174
N-butyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclopropanamine
CID 79315230
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-N,N-diethylethanamine
CID 79326328

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline?
The IUPAC name of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline (CID 79315604) is N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline.
What is the SMILES notation for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline?
The canonical SMILES for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline is CCN(CC1CSc2ccccc21)c1ccccc1F.
What is the InChIKey of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline?
The InChIKey is HLOXNRKFWOEAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNS/c1-2-19(16-9-5-4-8-15(16)18)11-13-12-20-17-10-6-3-7-14(13)17/h3-10,13H,2,11-12H2,1H3.
What are the key properties of N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline?
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline has a molecular weight of 287.40 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-2-fluoroaniline is sourced from PubChem (CID 79315604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).