methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate

C12H11F6NO2S — CID 143766948

IUPACmethyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate
SMILESCOC(=O)C(SCCC(F)(F)F)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H11F6NO2S/c1-21-10(20)9(22-5-4-11(13,14)15)8-3-2-7(6-19-8)12(16,17)18/h2-3,6,9H,4-5H2,1H3
InChIKeyDXNWTIMJIZPTIZ-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.00
Rot. Bonds5

About methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate

methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate (PubChem CID 143766948) has the molecular formula C12H11F6NO2S and a molecular weight of 347.28 g/mol. Its IUPAC name is methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate
PubChem CID143766948
Molecular FormulaC12H11F6NO2S
Molecular Weight347.28 g/mol
Exact Mass347.04
IUPAC Namemethyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate
SMILESCOC(=O)C(SCCC(F)(F)F)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H11F6NO2S/c1-21-10(20)9(22-5-4-11(13,14)15)8-3-2-7(6-19-8)12(16,17)18/h2-3,6,9H,4-5H2,1H3
InChIKeyDXNWTIMJIZPTIZ-UHFFFAOYSA-N
XLogP4.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate?
The IUPAC name of methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate (CID 143766948) is methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate.
What is the SMILES notation for methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate?
The canonical SMILES for methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate is COC(=O)C(SCCC(F)(F)F)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate?
The InChIKey is DXNWTIMJIZPTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO2S/c1-21-10(20)9(22-5-4-11(13,14)15)8-3-2-7(6-19-8)12(16,17)18/h2-3,6,9H,4-5H2,1H3.
What are the key properties of methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate?
methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate has a molecular weight of 347.28 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(trifluoromethyl)-2-pyridinyl]-2-(3,3,3-trifluoropropylsulfanyl)acetate is sourced from PubChem (CID 143766948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).