3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine

C12H16FNS — CID 117202070

IUPAC3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1CSc2ccc(F)cc21
InChIInChI=1S/C12H16FNS/c1-14-6-2-3-9-8-15-12-5-4-10(13)7-11(9)12/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyMPZJEBKNQIIXTE-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.01
Rot. Bonds4

About 3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine

3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine (PubChem CID 117202070) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine
PubChem CID117202070
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1CSc2ccc(F)cc21
InChIInChI=1S/C12H16FNS/c1-14-6-2-3-9-8-15-12-5-4-10(13)7-11(9)12/h4-5,7,9,14H,2-3,6,8H2,1H3
InChIKeyMPZJEBKNQIIXTE-UHFFFAOYSA-N
XLogP3.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine (CID 117202070) is 3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine is CNCCCC1CSc2ccc(F)cc21.
What is the InChIKey of 3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The InChIKey is MPZJEBKNQIIXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS/c1-14-6-2-3-9-8-15-12-5-4-10(13)7-11(9)12/h4-5,7,9,14H,2-3,6,8H2,1H3.
What are the key properties of 3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine has a molecular weight of 225.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 117202070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).