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

C16H21FN2OS — CID 62432050

IUPAC[3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCCC1COCCN1Cc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C16H21FN2OS/c1-2-11-10-20-7-6-19(11)9-12-15(8-18)21-14-5-3-4-13(17)16(12)14/h3-5,11H,2,6-10,18H2,1H3
InChIKeyZCXIMXUBIXZRNL-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.11
Rot. Bonds4

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

[3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (PubChem CID 62432050) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is [3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
PubChem CID62432050
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name[3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine
SMILESCCC1COCCN1Cc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C16H21FN2OS/c1-2-11-10-20-7-6-19(11)9-12-15(8-18)21-14-5-3-4-13(17)16(12)14/h3-5,11H,2,6-10,18H2,1H3
InChIKeyZCXIMXUBIXZRNL-UHFFFAOYSA-N
XLogP3.11
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine (CID 62432050) is [3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is CCC1COCCN1Cc1c(CN)sc2cccc(F)c12.
What is the InChIKey of [3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
The InChIKey is ZCXIMXUBIXZRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-2-11-10-20-7-6-19(11)9-12-15(8-18)21-14-5-3-4-13(17)16(12)14/h3-5,11H,2,6-10,18H2,1H3.
What are the key properties of [3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine?
[3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine has a molecular weight of 308.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-ethylmorpholin-4-yl)methyl]-4-fluoro-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 62432050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).