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

C13H16FNOS — CID 62458040

IUPAC[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESCC(C)OCc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C13H16FNOS/c1-8(2)16-7-9-12(6-15)17-11-5-3-4-10(14)13(9)11/h3-5,8H,6-7,15H2,1-2H3
InChIKeyKNSXVACIUKXJCH-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.42
Rot. Bonds4

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

[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine (PubChem CID 62458040) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is [4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
PubChem CID62458040
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
SMILESCC(C)OCc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C13H16FNOS/c1-8(2)16-7-9-12(6-15)17-11-5-3-4-10(14)13(9)11/h3-5,8H,6-7,15H2,1-2H3
InChIKeyKNSXVACIUKXJCH-UHFFFAOYSA-N
XLogP3.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-fluoro-3-(4-methylpentan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62443526
[4-fluoro-3-(pentan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 102986878
N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 62455770
[4-fluoro-3-(propoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62452061
[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62443877
[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine
CID 115942816
N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine
CID 62425959
[4-fluoro-3-(thiophen-2-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62485253
[4-fluoro-3-[(6-methyl-3-pyridinyl)oxymethyl]-1-benzothiophen-2-yl]methanamine
CID 62442811
[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
CID 79183571
[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
CID 62448704
[4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 62428564

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine (CID 62458040) is [4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine is CC(C)OCc1c(CN)sc2cccc(F)c12.
What is the InChIKey of [4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine?
The InChIKey is KNSXVACIUKXJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-8(2)16-7-9-12(6-15)17-11-5-3-4-10(14)13(9)11/h3-5,8H,6-7,15H2,1-2H3.
What are the key properties of [4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine?
[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine has a molecular weight of 253.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62458040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).