4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate

C42H36BrClF3IO6 — CID 158308969

IUPAC4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate
SMILESCC1Cc2c(Br)cccc2C1=O.CC1Cc2c(Cl)cccc2C1=O.CC1Cc2c(I)cccc2C1=O.CC1Cc2c(OC(=O)C(F)(F)F)cccc2C1=O
InChIInChI=1S/C12H9F3O3.C10H9BrO.C10H9ClO.C10H9IO/c1-6-5-8-7(10(6)16)3-2-4-9(8)18-11(17)12(13,14)15;3*1-6-5-8-7(10(6)12)3-2-4-9(8)11/h2-4,6H,5H2,1H3;3*2-4,6H,5H2,1H3
InChIKeyGNLCWGGGGQTGTJ-UHFFFAOYSA-N
MW936.00 g/mol
LogP10.73
Rot. Bonds1

About 4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate

4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate (PubChem CID 158308969) has the molecular formula C42H36BrClF3IO6 and a molecular weight of 936.00 g/mol. Its IUPAC name is 4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate
PubChem CID158308969
Molecular FormulaC42H36BrClF3IO6
Molecular Weight936.00 g/mol
Exact Mass934.04
IUPAC Name4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate
SMILESCC1Cc2c(Br)cccc2C1=O.CC1Cc2c(Cl)cccc2C1=O.CC1Cc2c(I)cccc2C1=O.CC1Cc2c(OC(=O)C(F)(F)F)cccc2C1=O
InChIInChI=1S/C12H9F3O3.C10H9BrO.C10H9ClO.C10H9IO/c1-6-5-8-7(10(6)16)3-2-4-9(8)18-11(17)12(13,14)15;3*1-6-5-8-7(10(6)12)3-2-4-9(8)11/h2-4,6H,5H2,1H3;3*2-4,6H,5H2,1H3
InChIKeyGNLCWGGGGQTGTJ-UHFFFAOYSA-N
XLogP10.73
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.00
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate?
The IUPAC name of 4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate (CID 158308969) is 4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for 4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate is CC1Cc2c(Br)cccc2C1=O.CC1Cc2c(Cl)cccc2C1=O.CC1Cc2c(I)cccc2C1=O.CC1Cc2c(OC(=O)C(F)(F)F)cccc2C1=O.
What is the InChIKey of 4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate?
The InChIKey is GNLCWGGGGQTGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3.C10H9BrO.C10H9ClO.C10H9IO/c1-6-5-8-7(10(6)16)3-2-4-9(8)18-11(17)12(13,14)15;3*1-6-5-8-7(10(6)12)3-2-4-9(8)11/h2-4,6H,5H2,1H3;3*2-4,6H,5H2,1H3.
What are the key properties of 4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate?
4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate has a molecular weight of 936.00 g/mol, XLogP of 10.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-2,3-dihydroinden-1-one;4-chloro-2-methyl-2,3-dihydroinden-1-one;4-iodo-2-methyl-2,3-dihydroinden-1-one;(2-methyl-1-oxo-2,3-dihydroinden-4-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 158308969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).