methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate

C14H13F3O3 — CID 139187748

IUPACmethyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](C)[C@H](CC(F)(F)F)C2=O
InChIInChI=1S/C14H13F3O3/c1-7-10-5-8(13(19)20-2)3-4-9(10)12(18)11(7)6-14(15,16)17/h3-5,7,11H,6H2,1-2H3/t7-,11+/m1/s1
InChIKeyFBKBUCRHSJUDFL-HQJQHLMTSA-N
MW286.25 g/mol
LogP3.34
Rot. Bonds2

About methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate

methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate (PubChem CID 139187748) has the molecular formula C14H13F3O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate
PubChem CID139187748
Molecular FormulaC14H13F3O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Namemethyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@@H](C)[C@H](CC(F)(F)F)C2=O
InChIInChI=1S/C14H13F3O3/c1-7-10-5-8(13(19)20-2)3-4-9(10)12(18)11(7)6-14(15,16)17/h3-5,7,11H,6H2,1-2H3/t7-,11+/m1/s1
InChIKeyFBKBUCRHSJUDFL-HQJQHLMTSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate?
The IUPAC name of methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate (CID 139187748) is methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate is COC(=O)c1ccc2c(c1)[C@@H](C)[C@H](CC(F)(F)F)C2=O.
What is the InChIKey of methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate?
The InChIKey is FBKBUCRHSJUDFL-HQJQHLMTSA-N. The full InChI is InChI=1S/C14H13F3O3/c1-7-10-5-8(13(19)20-2)3-4-9(10)12(18)11(7)6-14(15,16)17/h3-5,7,11H,6H2,1-2H3/t7-,11+/m1/s1.
What are the key properties of methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate?
methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate has a molecular weight of 286.25 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-2,3-dihydroindene-5-carboxylate is sourced from PubChem (CID 139187748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).