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

C12H17F2NO2S — CID 12063258

IUPAC2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(SCC(F)F)c(OC)cc1CCN
InChIInChI=1S/C12H17F2NO2S/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
InChIKeyLVCSIKISADNGMR-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.56
Rot. Bonds7

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

2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 12063258) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID12063258
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(SCC(F)F)c(OC)cc1CCN
InChIInChI=1S/C12H17F2NO2S/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
InChIKeyLVCSIKISADNGMR-UHFFFAOYSA-N
XLogP2.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 162733833
2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
CID 12063256
2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534566
2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534578
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493482
2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534515
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-chloro-5-fluoro-2-methoxyphenyl)ethanamine
CID 83881713
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine (CID 12063258) is 2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine is COc1cc(SCC(F)F)c(OC)cc1CCN.
What is the InChIKey of 2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is LVCSIKISADNGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/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-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 277.34 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 12063258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).