N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine

C16H22FNOS — CID 62455469

IUPACN-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1COC(C)(C)C
InChIInChI=1S/C16H22FNOS/c1-5-18-9-14-11(10-19-16(2,3)4)15-12(17)7-6-8-13(15)20-14/h6-8,18H,5,9-10H2,1-4H3
InChIKeyPIRUXHZGPAAIHJ-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.47
Rot. Bonds5

About N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine

N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 62455469) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID62455469
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC NameN-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2cccc(F)c2c1COC(C)(C)C
InChIInChI=1S/C16H22FNOS/c1-5-18-9-14-11(10-19-16(2,3)4)15-12(17)7-6-8-13(15)20-14/h6-8,18H,5,9-10H2,1-4H3
InChIKeyPIRUXHZGPAAIHJ-UHFFFAOYSA-N
XLogP4.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

N-[[4-fluoro-3-(2-methylbutan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62456056
N-[[3-(but-2-enoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 76943724
N-[[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450804
N-[[3-(2-cyclopropylethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]ethanamine
CID 106205849
N-[[3-(ethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]methyl]-2-methylpropan-2-amine
CID 62445056
N-[[2-(ethylaminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-2-methoxy-N-methylethanamine
CID 62448216
N-[[4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 62455770
[4-fluoro-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-1-benzothiophen-2-yl]methanamine
CID 115942816
1-[4-fluoro-3-(pentoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62450803
1-[3-(2,2-difluoroethoxymethyl)-4-fluoro-1-benzothiophen-2-yl]-N-methylmethanamine
CID 82006651
1-[4-fluoro-3-(2-methoxyethoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62457697
1-[4-fluoro-3-(3-methylbut-3-enoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114470846

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine (CID 62455469) is N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine is CCNCc1sc2cccc(F)c2c1COC(C)(C)C.
What is the InChIKey of N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is PIRUXHZGPAAIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c1-5-18-9-14-11(10-19-16(2,3)4)15-12(17)7-6-8-13(15)20-14/h6-8,18H,5,9-10H2,1-4H3.
What are the key properties of N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 295.42 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-[(2-methylpropan-2-yl)oxymethyl]-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 62455469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).