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

C16H20FNOS — CID 62440860

IUPACN-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1COC1CCC1
InChIInChI=1S/C16H20FNOS/c1-2-18-9-15-12(10-19-11-5-3-6-11)16-13(17)7-4-8-14(16)20-15/h4,7-8,11,18H,2-3,5-6,9-10H2,1H3
InChIKeyXTFUUJDFEURYKZ-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.22
Rot. Bonds6

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

N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 62440860) has the molecular formula C16H20FNOS and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID62440860
Molecular FormulaC16H20FNOS
Molecular Weight293.41 g/mol
Exact Mass293.12
IUPAC NameN-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1COC1CCC1
InChIInChI=1S/C16H20FNOS/c1-2-18-9-15-12(10-19-11-5-3-6-11)16-13(17)7-4-8-14(16)20-15/h4,7-8,11,18H,2-3,5-6,9-10H2,1H3
InChIKeyXTFUUJDFEURYKZ-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine (CID 62440860) is N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine is CCNCc1sc2cccc(F)c2c1COC1CCC1.
What is the InChIKey of N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is XTFUUJDFEURYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNOS/c1-2-18-9-15-12(10-19-11-5-3-6-11)16-13(17)7-4-8-14(16)20-15/h4,7-8,11,18H,2-3,5-6,9-10H2,1H3.
What are the key properties of N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 293.41 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclobutyloxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 62440860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).