2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine

C12H17F2NO2Se — CID 171534515

IUPAC2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc([Se]CC(F)F)c(OC)cc1CCN
InChIInChI=1S/C12H17F2NO2Se/c1-16-9-6-11(18-7-12(13)14)10(17-2)5-8(9)3-4-15/h5-6,12H,3-4,7,15H2,1-2H3
InChIKeyHGBZNMZDOUTUSL-UHFFFAOYSA-N
MW324.23 g/mol
LogP1.22
Rot. Bonds7

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

2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 171534515) has the molecular formula C12H17F2NO2Se and a molecular weight of 324.23 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID171534515
Molecular FormulaC12H17F2NO2Se
Molecular Weight324.23 g/mol
Exact Mass325.04
IUPAC Name2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc([Se]CC(F)F)c(OC)cc1CCN
InChIInChI=1S/C12H17F2NO2Se/c1-16-9-6-11(18-7-12(13)14)10(17-2)5-8(9)3-4-15/h5-6,12H,3-4,7,15H2,1-2H3
InChIKeyHGBZNMZDOUTUSL-UHFFFAOYSA-N
XLogP1.22
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butylselanyl-2,5-dimethoxyphenyl)ethanamine
CID 171534567
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534553
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 12063258
2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]ethanamine
CID 117327151
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534566
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine
CID 117355471
2-(5-fluoro-2-methoxy-4-methylphenyl)ethanamine
CID 55254656
2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
CID 12063256

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine (CID 171534515) is 2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine is COc1cc([Se]CC(F)F)c(OC)cc1CCN.
What is the InChIKey of 2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is HGBZNMZDOUTUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2Se/c1-16-9-6-11(18-7-12(13)14)10(17-2)5-8(9)3-4-15/h5-6,12H,3-4,7,15H2,1-2H3.
What are the key properties of 2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 324.23 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 171534515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).