methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate

C13H14F3NO2 — CID 54892948

IUPACmethyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)Cc2ccccc2C1
InChIInChI=1S/C13H14F3NO2/c1-19-11(18)12(17-8-13(14,15)16)6-9-4-2-3-5-10(9)7-12/h2-5,17H,6-8H2,1H3
InChIKeyMKCVQMNIPHQXAP-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.85
Rot. Bonds3

About methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate

methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate (PubChem CID 54892948) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate
PubChem CID54892948
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Namemethyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)Cc2ccccc2C1
InChIInChI=1S/C13H14F3NO2/c1-19-11(18)12(17-8-13(14,15)16)6-9-4-2-3-5-10(9)7-12/h2-5,17H,6-8H2,1H3
InChIKeyMKCVQMNIPHQXAP-UHFFFAOYSA-N
XLogP1.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate (CID 54892948) is methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate is COC(=O)C1(NCC(F)(F)F)Cc2ccccc2C1.
What is the InChIKey of methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate?
The InChIKey is MKCVQMNIPHQXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-19-11(18)12(17-8-13(14,15)16)6-9-4-2-3-5-10(9)7-12/h2-5,17H,6-8H2,1H3.
What are the key properties of methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate?
methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trifluoroethylamino)-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 54892948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).