3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine

C12H14FNO2S — CID 117197535

IUPAC3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=CS(=O)(=O)c2c(F)cccc21
InChIInChI=1S/C12H14FNO2S/c1-14-7-3-4-9-8-17(15,16)12-10(9)5-2-6-11(12)13/h2,5-6,8,14H,3-4,7H2,1H3
InChIKeyDLZMCSKVPZMEDR-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.95
Rot. Bonds4

About 3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine

3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (PubChem CID 117197535) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
PubChem CID117197535
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=CS(=O)(=O)c2c(F)cccc21
InChIInChI=1S/C12H14FNO2S/c1-14-7-3-4-9-8-17(15,16)12-10(9)5-2-6-11(12)13/h2,5-6,8,14H,3-4,7H2,1H3
InChIKeyDLZMCSKVPZMEDR-UHFFFAOYSA-N
XLogP1.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (CID 117197535) is 3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is CNCCCC1=CS(=O)(=O)c2c(F)cccc21.
What is the InChIKey of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The InChIKey is DLZMCSKVPZMEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-14-7-3-4-9-8-17(15,16)12-10(9)5-2-6-11(12)13/h2,5-6,8,14H,3-4,7H2,1H3.
What are the key properties of 3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine has a molecular weight of 255.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 117197535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).