ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride

C40H37ClF6N2O6 — CID 159562073

IUPACethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride
SMILESCCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2ccccc2C(F)(F)F)Cc2ccccc2C1.O=C(Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3NO3.C12H15NO2.C8H4ClF3O/c1-2-27-18(26)19(11-13-7-3-4-8-14(13)12-19)24-17(25)15-9-5-6-10-16(15)20(21,22)23;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;9-7(13)5-3-1-2-4-6(5)8(10,11)12/h3-10H,2,11-12H2,1H3,(H,24,25);3-6H,2,7-8,13H2,1H3;1-4H
InChIKeyMGTATVCGZDZZMW-UHFFFAOYSA-N
MW791.19 g/mol
LogP7.67
Rot. Bonds7

About ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride

ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride (PubChem CID 159562073) has the molecular formula C40H37ClF6N2O6 and a molecular weight of 791.19 g/mol. Its IUPAC name is ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Nameethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride
PubChem CID159562073
Molecular FormulaC40H37ClF6N2O6
Molecular Weight791.19 g/mol
Exact Mass790.22
IUPAC Nameethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride
SMILESCCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2ccccc2C(F)(F)F)Cc2ccccc2C1.O=C(Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H18F3NO3.C12H15NO2.C8H4ClF3O/c1-2-27-18(26)19(11-13-7-3-4-8-14(13)12-19)24-17(25)15-9-5-6-10-16(15)20(21,22)23;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;9-7(13)5-3-1-2-4-6(5)8(10,11)12/h3-10H,2,11-12H2,1H3,(H,24,25);3-6H,2,7-8,13H2,1H3;1-4H
InChIKeyMGTATVCGZDZZMW-UHFFFAOYSA-N
XLogP7.67
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.19
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride?
The IUPAC name of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride (CID 159562073) is ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride is CCOC(=O)C1(N)Cc2ccccc2C1.CCOC(=O)C1(NC(=O)c2ccccc2C(F)(F)F)Cc2ccccc2C1.O=C(Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride?
The InChIKey is MGTATVCGZDZZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3.C12H15NO2.C8H4ClF3O/c1-2-27-18(26)19(11-13-7-3-4-8-14(13)12-19)24-17(25)15-9-5-6-10-16(15)20(21,22)23;1-2-15-11(14)12(13)7-9-5-3-4-6-10(9)8-12;9-7(13)5-3-1-2-4-6(5)8(10,11)12/h3-10H,2,11-12H2,1H3,(H,24,25);3-6H,2,7-8,13H2,1H3;1-4H.
What are the key properties of ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride?
ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride has a molecular weight of 791.19 g/mol, XLogP of 7.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1,3-dihydroindene-2-carboxylate;ethyl 2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-dihydroindene-2-carboxylate;2-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 159562073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).