ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate

C19H18F3NO2 — CID 162405344

IUPACethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)[C@H]1Cc2ccccc2[C@]1(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F3NO2/c1-2-25-17(24)16-12-13-8-6-7-11-15(13)18(16,19(20,21)22)23-14-9-4-3-5-10-14/h3-11,16,23H,2,12H2,1H3/t16-,18-/m1/s1
InChIKeyWGKXNCUEZRHIMN-SJLPKXTDSA-N
MW349.35 g/mol
LogP4.29
Rot. Bonds4

About ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate

ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate (PubChem CID 162405344) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
PubChem CID162405344
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Nameethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)[C@H]1Cc2ccccc2[C@]1(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18F3NO2/c1-2-25-17(24)16-12-13-8-6-7-11-15(13)18(16,19(20,21)22)23-14-9-4-3-5-10-14/h3-11,16,23H,2,12H2,1H3/t16-,18-/m1/s1
InChIKeyWGKXNCUEZRHIMN-SJLPKXTDSA-N
XLogP4.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate (CID 162405344) is ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate is CCOC(=O)[C@H]1Cc2ccccc2[C@]1(Nc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
The InChIKey is WGKXNCUEZRHIMN-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-2-25-17(24)16-12-13-8-6-7-11-15(13)18(16,19(20,21)22)23-14-9-4-3-5-10-14/h3-11,16,23H,2,12H2,1H3/t16-,18-/m1/s1.
What are the key properties of ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate?
ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate has a molecular weight of 349.35 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 162405344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).