N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine

C16H20FNOS — CID 62442270

IUPACN-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESC=CCOCc1c(CNCCC)sc2cccc(F)c12
InChIInChI=1S/C16H20FNOS/c1-3-8-18-10-15-12(11-19-9-4-2)16-13(17)6-5-7-14(16)20-15/h4-7,18H,2-3,8-11H2,1H3
InChIKeySERYHPHZVVWSQD-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.24
Rot. Bonds8

About N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine

N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine (PubChem CID 62442270) has the molecular formula C16H20FNOS and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
PubChem CID62442270
Molecular FormulaC16H20FNOS
Molecular Weight293.41 g/mol
Exact Mass293.12
IUPAC NameN-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESC=CCOCc1c(CNCCC)sc2cccc(F)c12
InChIInChI=1S/C16H20FNOS/c1-3-8-18-10-15-12(11-19-9-4-2)16-13(17)6-5-7-14(16)20-15/h4-7,18H,2-3,8-11H2,1H3
InChIKeySERYHPHZVVWSQD-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine (CID 62442270) is N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine is C=CCOCc1c(CNCCC)sc2cccc(F)c12.
What is the InChIKey of N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The InChIKey is SERYHPHZVVWSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNOS/c1-3-8-18-10-15-12(11-19-9-4-2)16-13(17)6-5-7-14(16)20-15/h4-7,18H,2-3,8-11H2,1H3.
What are the key properties of N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine has a molecular weight of 293.41 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(prop-2-enoxymethyl)-1-benzothiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62442270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).