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

C13H19F2NO2S — CID 169149491

IUPAC2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(CCN)cc(SCCC(F)F)c1OC
InChIInChI=1S/C13H19F2NO2S/c1-17-10-7-9(3-5-16)8-11(13(10)18-2)19-6-4-12(14)15/h7-8,12H,3-6,16H2,1-2H3
InChIKeyBEFOOJGUOXSGCS-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.95
Rot. Bonds8

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

2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine (PubChem CID 169149491) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine
PubChem CID169149491
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC Name2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(CCN)cc(SCCC(F)F)c1OC
InChIInChI=1S/C13H19F2NO2S/c1-17-10-7-9(3-5-16)8-11(13(10)18-2)19-6-4-12(14)15/h7-8,12H,3-6,16H2,1-2H3
InChIKeyBEFOOJGUOXSGCS-UHFFFAOYSA-N
XLogP2.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine (CID 169149491) is 2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine is COc1cc(CCN)cc(SCCC(F)F)c1OC.
What is the InChIKey of 2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine?
The InChIKey is BEFOOJGUOXSGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-17-10-7-9(3-5-16)8-11(13(10)18-2)19-6-4-12(14)15/h7-8,12H,3-6,16H2,1-2H3.
What are the key properties of 2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine?
2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine has a molecular weight of 291.36 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-difluoropropylsulfanyl)-4,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 169149491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).