N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine

C16H22FNOS — CID 62449510

IUPACN-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2cccc(F)c2c1COCCC
InChIInChI=1S/C16H22FNOS/c1-3-8-18-10-15-12(11-19-9-4-2)16-13(17)6-5-7-14(16)20-15/h5-7,18H,3-4,8-11H2,1-2H3
InChIKeyGOGIWVFXAHUVIH-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.47
Rot. Bonds8

About N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine

N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine (PubChem CID 62449510) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
PubChem CID62449510
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC NameN-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2cccc(F)c2c1COCCC
InChIInChI=1S/C16H22FNOS/c1-3-8-18-10-15-12(11-19-9-4-2)16-13(17)6-5-7-14(16)20-15/h5-7,18H,3-4,8-11H2,1-2H3
InChIKeyGOGIWVFXAHUVIH-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 N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine (CID 62449510) is N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine is CCCNCc1sc2cccc(F)c2c1COCCC.
What is the InChIKey of N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The InChIKey is GOGIWVFXAHUVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-3-8-18-10-15-12(11-19-9-4-2)16-13(17)6-5-7-14(16)20-15/h5-7,18H,3-4,8-11H2,1-2H3.
What are the key properties of N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine 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 N-[[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62449510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).