2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine

C14H22FNO2S — CID 165123504

IUPAC2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(CCN)cc(OC)c1SCCCCF
InChIInChI=1S/C14H22FNO2S/c1-17-12-9-11(5-7-16)10-13(18-2)14(12)19-8-4-3-6-15/h9-10H,3-8,16H2,1-2H3
InChIKeyXOBHSSXXIZNYDI-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.05
Rot. Bonds9

About 2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine

2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine (PubChem CID 165123504) has the molecular formula C14H22FNO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine
PubChem CID165123504
Molecular FormulaC14H22FNO2S
Molecular Weight287.40 g/mol
Exact Mass287.14
IUPAC Name2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(CCN)cc(OC)c1SCCCCF
InChIInChI=1S/C14H22FNO2S/c1-17-12-9-11(5-7-16)10-13(18-2)14(12)19-8-4-3-6-15/h9-10H,3-8,16H2,1-2H3
InChIKeyXOBHSSXXIZNYDI-UHFFFAOYSA-N
XLogP3.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine (CID 165123504) is 2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine is COc1cc(CCN)cc(OC)c1SCCCCF.
What is the InChIKey of 2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine?
The InChIKey is XOBHSSXXIZNYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S/c1-17-12-9-11(5-7-16)10-13(18-2)14(12)19-8-4-3-6-15/h9-10H,3-8,16H2,1-2H3.
What are the key properties of 2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine?
2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine has a molecular weight of 287.40 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobutylsulfanyl)-3,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 165123504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).