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

C13H14F3NO2 — CID 54892661

IUPACmethyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCc2ccccc21
InChIInChI=1S/C13H14F3NO2/c1-19-11(18)12(17-8-13(14,15)16)7-6-9-4-2-3-5-10(9)12/h2-5,17H,6-8H2,1H3
InChIKeyDJWSZQLPKNRPSQ-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.15
Rot. Bonds3

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

methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate (PubChem CID 54892661) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
PubChem CID54892661
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Namemethyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCc2ccccc21
InChIInChI=1S/C13H14F3NO2/c1-19-11(18)12(17-8-13(14,15)16)7-6-9-4-2-3-5-10(9)12/h2-5,17H,6-8H2,1H3
InChIKeyDJWSZQLPKNRPSQ-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate?
The IUPAC name of methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate (CID 54892661) is methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate is COC(=O)C1(NCC(F)(F)F)CCc2ccccc21.
What is the InChIKey of methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate?
The InChIKey is DJWSZQLPKNRPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-19-11(18)12(17-8-13(14,15)16)7-6-9-4-2-3-5-10(9)12/h2-5,17H,6-8H2,1H3.
What are the key properties of methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate?
methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 54892661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).