ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate

C10H8F5NO2S — CID 118647085

IUPACethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(SC(F)(F)F)cn1
InChIInChI=1S/C10H8F5NO2S/c1-2-18-8(17)9(11,12)7-4-3-6(5-16-7)19-10(13,14)15/h3-5H,2H2,1H3
InChIKeyUCDOXKIUWAOFAK-UHFFFAOYSA-N
MW301.24 g/mol
LogP3.35
Rot. Bonds4

About ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate

ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate (PubChem CID 118647085) has the molecular formula C10H8F5NO2S and a molecular weight of 301.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate
PubChem CID118647085
Molecular FormulaC10H8F5NO2S
Molecular Weight301.24 g/mol
Exact Mass301.02
IUPAC Nameethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(SC(F)(F)F)cn1
InChIInChI=1S/C10H8F5NO2S/c1-2-18-8(17)9(11,12)7-4-3-6(5-16-7)19-10(13,14)15/h3-5H,2H2,1H3
InChIKeyUCDOXKIUWAOFAK-UHFFFAOYSA-N
XLogP3.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate (CID 118647085) is ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate is CCOC(=O)C(F)(F)c1ccc(SC(F)(F)F)cn1.
What is the InChIKey of ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate?
The InChIKey is UCDOXKIUWAOFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO2S/c1-2-18-8(17)9(11,12)7-4-3-6(5-16-7)19-10(13,14)15/h3-5H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate?
ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate has a molecular weight of 301.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[5-(trifluoromethylsulfanyl)-2-pyridinyl]acetate is sourced from PubChem (CID 118647085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).