N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H20FNOS — CID 115724420

IUPACN-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1cccc(F)c1C(C)NC1CCCc2sccc21
InChIInChI=1S/C17H20FNOS/c1-11(17-13(18)5-3-7-15(17)20-2)19-14-6-4-8-16-12(14)9-10-21-16/h3,5,7,9-11,14,19H,4,6,8H2,1-2H3
InChIKeyHGVLDKDDUQODGE-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.62
Rot. Bonds4

About N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 115724420) has the molecular formula C17H20FNOS and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID115724420
Molecular FormulaC17H20FNOS
Molecular Weight305.42 g/mol
Exact Mass305.12
IUPAC NameN-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1cccc(F)c1C(C)NC1CCCc2sccc21
InChIInChI=1S/C17H20FNOS/c1-11(17-13(18)5-3-7-15(17)20-2)19-14-6-4-8-16-12(14)9-10-21-16/h3,5,7,9-11,14,19H,4,6,8H2,1-2H3
InChIKeyHGVLDKDDUQODGE-UHFFFAOYSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81351326
N-[1-(2,6-difluorophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841090
N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842289
N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842628
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol
CID 62841470
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840260
N-[(1S)-1-(3-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81366575
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81376952
N-[1-(4-fluorophenyl)-2-methylpropyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842649
N-[1-(3,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841811
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propan-2-amine
CID 115705454
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2,2-dimethylcyclopropan-1-amine
CID 112568297

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 115724420) is N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1cccc(F)c1C(C)NC1CCCc2sccc21.
What is the InChIKey of N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is HGVLDKDDUQODGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNOS/c1-11(17-13(18)5-3-7-15(17)20-2)19-14-6-4-8-16-12(14)9-10-21-16/h3,5,7,9-11,14,19H,4,6,8H2,1-2H3.
What are the key properties of N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 305.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 115724420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).