2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane

C16H17F5N2O2S — CID 144804900

IUPAC2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane
SMILESCC.Cn1cc(Oc2ccc(SC(F)(F)F)c3c2CC(F)(F)C3O)cn1
InChIInChI=1S/C14H11F5N2O2S.C2H6/c1-21-6-7(5-20-21)23-9-2-3-10(24-14(17,18)19)11-8(9)4-13(15,16)12(11)22;1-2/h2-3,5-6,12,22H,4H2,1H3;1-2H3
InChIKeyLEDRRNZLLAGFJA-UHFFFAOYSA-N
MW396.38 g/mol
LogP5.08
Rot. Bonds3

About 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane

2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane (PubChem CID 144804900) has the molecular formula C16H17F5N2O2S and a molecular weight of 396.38 g/mol. Its IUPAC name is 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane.

Molecular Properties

Compound Name2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane
PubChem CID144804900
Molecular FormulaC16H17F5N2O2S
Molecular Weight396.38 g/mol
Exact Mass396.09
IUPAC Name2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane
SMILESCC.Cn1cc(Oc2ccc(SC(F)(F)F)c3c2CC(F)(F)C3O)cn1
InChIInChI=1S/C14H11F5N2O2S.C2H6/c1-21-6-7(5-20-21)23-9-2-3-10(24-14(17,18)19)11-8(9)4-13(15,16)12(11)22;1-2/h2-3,5-6,12,22H,4H2,1H3;1-2H3
InChIKeyLEDRRNZLLAGFJA-UHFFFAOYSA-N
XLogP5.08
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane?
The IUPAC name of 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane (CID 144804900) is 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane.
What is the SMILES notation for 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane?
The canonical SMILES for 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane is CC.Cn1cc(Oc2ccc(SC(F)(F)F)c3c2CC(F)(F)C3O)cn1.
What is the InChIKey of 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane?
The InChIKey is LEDRRNZLLAGFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5N2O2S.C2H6/c1-21-6-7(5-20-21)23-9-2-3-10(24-14(17,18)19)11-8(9)4-13(15,16)12(11)22;1-2/h2-3,5-6,12,22H,4H2,1H3;1-2H3.
What are the key properties of 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane?
2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane has a molecular weight of 396.38 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(1-methylpyrazol-4-yl)oxy-7-(trifluoromethylsulfanyl)-1,3-dihydroinden-1-ol;ethane is sourced from PubChem (CID 144804900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).