N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine

C17H24FNOS — CID 62456056

IUPACN-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1COC(C)(C)CC
InChIInChI=1S/C17H24FNOS/c1-5-17(3,4)20-11-12-15(10-19-6-2)21-14-9-7-8-13(18)16(12)14/h7-9,19H,5-6,10-11H2,1-4H3
InChIKeyYLZXXLYFZNEPCC-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.86
Rot. Bonds7

About N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine

N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 62456056) has the molecular formula C17H24FNOS and a molecular weight of 309.45 g/mol. Its IUPAC name is N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID62456056
Molecular FormulaC17H24FNOS
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC NameN-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1COC(C)(C)CC
InChIInChI=1S/C17H24FNOS/c1-5-17(3,4)20-11-12-15(10-19-6-2)21-14-9-7-8-13(18)16(12)14/h7-9,19H,5-6,10-11H2,1-4H3
InChIKeyYLZXXLYFZNEPCC-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine (CID 62456056) is N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine is CCNCc1sc2cccc(F)c2c1COC(C)(C)CC.
What is the InChIKey of N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is YLZXXLYFZNEPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNOS/c1-5-17(3,4)20-11-12-15(10-19-6-2)21-14-9-7-8-13(18)16(12)14/h7-9,19H,5-6,10-11H2,1-4H3.
What are the key properties of N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 309.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 62456056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).