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

C15H18FNOS — CID 76943711

IUPAC1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCC=CCOCc1c(CNC)sc2cccc(F)c12
InChIInChI=1S/C15H18FNOS/c1-3-4-8-18-10-11-14(9-17-2)19-13-7-5-6-12(16)15(11)13/h3-7,17H,8-10H2,1-2H3
InChIKeyCETCAUTZHYUWKN-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.85
Rot. Bonds6

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

1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine (PubChem CID 76943711) has the molecular formula C15H18FNOS and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
PubChem CID76943711
Molecular FormulaC15H18FNOS
Molecular Weight279.38 g/mol
Exact Mass279.11
IUPAC Name1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
SMILESCC=CCOCc1c(CNC)sc2cccc(F)c12
InChIInChI=1S/C15H18FNOS/c1-3-4-8-18-10-11-14(9-17-2)19-13-7-5-6-12(16)15(11)13/h3-7,17H,8-10H2,1-2H3
InChIKeyCETCAUTZHYUWKN-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine (CID 76943711) is 1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine is CC=CCOCc1c(CNC)sc2cccc(F)c12.
What is the InChIKey of 1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
The InChIKey is CETCAUTZHYUWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNOS/c1-3-4-8-18-10-11-14(9-17-2)19-13-7-5-6-12(16)15(11)13/h3-7,17H,8-10H2,1-2H3.
What are the key properties of 1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine?
1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine has a molecular weight of 279.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 76943711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).