methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate

C13H14F3NO2 — CID 66700840

IUPACmethyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NCC(F)(F)F)CC2
InChIInChI=1S/C13H14F3NO2/c1-19-12(18)9-3-2-8-4-5-11(10(8)6-9)17-7-13(14,15)16/h2-3,6,11,17H,4-5,7H2,1H3
InChIKeyYUBDKIBZBKHSFW-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.61
Rot. Bonds3

About methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate

methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 66700840) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID66700840
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Namemethyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(NCC(F)(F)F)CC2
InChIInChI=1S/C13H14F3NO2/c1-19-12(18)9-3-2-8-4-5-11(10(8)6-9)17-7-13(14,15)16/h2-3,6,11,17H,4-5,7H2,1H3
InChIKeyYUBDKIBZBKHSFW-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate (CID 66700840) is methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate is COC(=O)c1ccc2c(c1)C(NCC(F)(F)F)CC2.
What is the InChIKey of methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is YUBDKIBZBKHSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-19-12(18)9-3-2-8-4-5-11(10(8)6-9)17-7-13(14,15)16/h2-3,6,11,17H,4-5,7H2,1H3.
What are the key properties of methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate?
methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2,2-trifluoroethylamino)-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 66700840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).