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

C16H22FNOS — CID 62450803

IUPAC1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCCCCCOCc1c(CNC)sc2cccc(F)c12
InChIInChI=1S/C16H22FNOS/c1-3-4-5-9-19-11-12-15(10-18-2)20-14-8-6-7-13(17)16(12)14/h6-8,18H,3-5,9-11H2,1-2H3
InChIKeyJYVXIFPKZCOSCC-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.47
Rot. Bonds8

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

1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 62450803) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID62450803
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCCCCCOCc1c(CNC)sc2cccc(F)c12
InChIInChI=1S/C16H22FNOS/c1-3-4-5-9-19-11-12-15(10-18-2)20-14-8-6-7-13(17)16(12)14/h6-8,18H,3-5,9-11H2,1-2H3
InChIKeyJYVXIFPKZCOSCC-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine (CID 62450803) is 1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine is CCCCCOCc1c(CNC)sc2cccc(F)c12.
What is the InChIKey of 1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is JYVXIFPKZCOSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-3-4-5-9-19-11-12-15(10-18-2)20-14-8-6-7-13(17)16(12)14/h6-8,18H,3-5,9-11H2,1-2H3.
What are the key properties of 1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 295.42 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 62450803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).