[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine

C16H22FNO2S — CID 115942816

IUPAC[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine
SMILESCC(C)(C)OCCOCc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-8-7-19-10-11-14(9-18)21-13-6-4-5-12(17)15(11)13/h4-6H,7-10,18H2,1-3H3
InChIKeySXFBAIUNRBYSMC-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.83
Rot. Bonds6

About [4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine

[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 115942816) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is [4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine
PubChem CID115942816
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine
SMILESCC(C)(C)OCCOCc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C16H22FNO2S/c1-16(2,3)20-8-7-19-10-11-14(9-18)21-13-6-4-5-12(17)15(11)13/h4-6H,7-10,18H2,1-3H3
InChIKeySXFBAIUNRBYSMC-UHFFFAOYSA-N
XLogP3.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62458040
[4-fluoro-3-(thiophen-2-ylmethoxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62485253
[4-fluoro-3-(4-methylpentan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 62443526
N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine
CID 62455469
1-[4-fluoro-3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62457697
[4-fluoro-3-(pentan-2-yloxymethyl)-1-benzothiophen-2-yl]methanamine
CID 102986878
N-[[3-(ethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]-2-methylpropan-2-amine
CID 62445056
[4-fluoro-3-[(6-methyl-3-pyridinyl)oxymethyl]-1-benzothiophen-2-yl]methanamine
CID 62442811
N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine
CID 62425959
[3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
CID 79183571

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine (CID 115942816) is [4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine is CC(C)(C)OCCOCc1c(CN)sc2cccc(F)c12.
What is the InChIKey of [4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is SXFBAIUNRBYSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-16(2,3)20-8-7-19-10-11-14(9-18)21-13-6-4-5-12(17)15(11)13/h4-6H,7-10,18H2,1-3H3.
What are the key properties of [4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine?
[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 311.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 115942816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).