1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine

C15H20FNOS — CID 55073164

IUPAC1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1COCC(C)C
InChIInChI=1S/C15H20FNOS/c1-10(2)8-18-9-11-14(7-17-3)19-13-6-4-5-12(16)15(11)13/h4-6,10,17H,7-9H2,1-3H3
InChIKeyIYHZYOVMLZPXGF-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.93
Rot. Bonds6

About 1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine

1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 55073164) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID55073164
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCNCc1sc2cccc(F)c2c1COCC(C)C
InChIInChI=1S/C15H20FNOS/c1-10(2)8-18-9-11-14(7-17-3)19-13-6-4-5-12(16)15(11)13/h4-6,10,17H,7-9H2,1-3H3
InChIKeyIYHZYOVMLZPXGF-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-difluorophenyl)methyl N-(1-benzothiophen-3-ylmethyl)carbamate
CID 6735826
1-(5-Fluoro-1-benzothiophen-2-yl)-2-phenylmethoxyethanamine
CID 19846325
(4S)-2-(1-Benzothien-2-yl)-4-isobutyl-2-(trifluoromethyl)-1,3-oxazolidine
CID 59229662
1-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyran-1-yl)-3-(4-fluorophenyl)-N,N-dimethylpentan-3-amine
CID 67481232
1-[2-[1-ethoxy-2-(2-fluorophenyl)ethyl]-1-benzothiophen-3-yl]-N,N-dimethylmethanamine
CID 68404526
2-(1-Benzothiophen-2-yl)-4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-oxazolidine
CID 68422757
1-(2-fluoro-7-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl)-N-methylmethanamine
CID 167437527
2-Ethyl-2'-(4-fluorophenyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]
CID 169137689
4-fluoro-3-(methoxymethyl)-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 17392868
4-fluoro-3-(methoxymethyl)-N-propyl-1-benzothiophene-2-carboxamide
CID 24536437
4-fluoro-3-(methoxymethyl)-N-(3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 27667147
N-butyl-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 29843327

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine (CID 55073164) is 1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine is CNCc1sc2cccc(F)c2c1COCC(C)C.
What is the InChIKey of 1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is IYHZYOVMLZPXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c1-10(2)8-18-9-11-14(7-17-3)19-13-6-4-5-12(16)15(11)13/h4-6,10,17H,7-9H2,1-3H3.
What are the key properties of 1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 281.40 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(2-methylpropoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 55073164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).