[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine

C13H16FNOS — CID 62452061

IUPAC[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESCCCOCc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C13H16FNOS/c1-2-6-16-8-9-12(7-15)17-11-5-3-4-10(14)13(9)11/h3-5H,2,6-8,15H2,1H3
InChIKeyNCDPIJZZFLMMBR-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.43
Rot. Bonds5

About [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine

[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine (PubChem CID 62452061) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine
PubChem CID62452061
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESCCCOCc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C13H16FNOS/c1-2-6-16-8-9-12(7-15)17-11-5-3-4-10(14)13(9)11/h3-5H,2,6-8,15H2,1H3
InChIKeyNCDPIJZZFLMMBR-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine
CID 115942816
[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62443877
[4-fluoro-3-(pentan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 102986878
[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62458040
[4-fluoro-3-(thiophen-2-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62485253
1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450803
[4-fluoro-3-(4-methylpentan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62443526
N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450804
4-fluoro-3-(2-propoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 63684316
1-[4-fluoro-3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62457697
[4-fluoro-3-[(6-methyl-3-pyridinyl)oxymethyl]-1-benzothiophen-2-yl]methanamine
CID 62442811
N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 106205849

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine (CID 62452061) is [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine is CCCOCc1c(CN)sc2cccc(F)c12.
What is the InChIKey of [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine?
The InChIKey is NCDPIJZZFLMMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-2-6-16-8-9-12(7-15)17-11-5-3-4-10(14)13(9)11/h3-5H,2,6-8,15H2,1H3.
What are the key properties of [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine?
[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine has a molecular weight of 253.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62452061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).