2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid

C8H15F2NO2S — CID 81218508

IUPAC2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid
SMILESCCN(CC)CCSC(F)(F)C(=O)O
InChIInChI=1S/C8H15F2NO2S/c1-3-11(4-2)5-6-14-8(9,10)7(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyOLTDMFVDBLIJKL-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.74
Rot. Bonds7

About 2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid

2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid (PubChem CID 81218508) has the molecular formula C8H15F2NO2S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid
PubChem CID81218508
Molecular FormulaC8H15F2NO2S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid
SMILESCCN(CC)CCSC(F)(F)C(=O)O
InChIInChI=1S/C8H15F2NO2S/c1-3-11(4-2)5-6-14-8(9,10)7(12)13/h3-6H2,1-2H3,(H,12,13)
InChIKeyOLTDMFVDBLIJKL-UHFFFAOYSA-N
XLogP1.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid (CID 81218508) is 2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid is CCN(CC)CCSC(F)(F)C(=O)O.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid?
The InChIKey is OLTDMFVDBLIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO2S/c1-3-11(4-2)5-6-14-8(9,10)7(12)13/h3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid?
2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid has a molecular weight of 227.28 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 81218508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).