methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate

C13H10BrF3O3 — CID 166443520

IUPACmethyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)CCc2ccc(Br)cc2C1=O
InChIInChI=1S/C13H10BrF3O3/c1-20-11(19)12(13(15,16)17)5-4-7-2-3-8(14)6-9(7)10(12)18/h2-3,6H,4-5H2,1H3/t12-/m1/s1
InChIKeyWQOIYVMTGNYLCR-GFCCVEGCSA-N
MW351.12 g/mol
LogP3.30
Rot. Bonds1

About methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate

methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 166443520) has the molecular formula C13H10BrF3O3 and a molecular weight of 351.12 g/mol. Its IUPAC name is methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
PubChem CID166443520
Molecular FormulaC13H10BrF3O3
Molecular Weight351.12 g/mol
Exact Mass349.98
IUPAC Namemethyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)CCc2ccc(Br)cc2C1=O
InChIInChI=1S/C13H10BrF3O3/c1-20-11(19)12(13(15,16)17)5-4-7-2-3-8(14)6-9(7)10(12)18/h2-3,6H,4-5H2,1H3/t12-/m1/s1
InChIKeyWQOIYVMTGNYLCR-GFCCVEGCSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate (CID 166443520) is methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate is COC(=O)[C@@]1(C(F)(F)F)CCc2ccc(Br)cc2C1=O.
What is the InChIKey of methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is WQOIYVMTGNYLCR-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H10BrF3O3/c1-20-11(19)12(13(15,16)17)5-4-7-2-3-8(14)6-9(7)10(12)18/h2-3,6H,4-5H2,1H3/t12-/m1/s1.
What are the key properties of methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 351.12 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 166443520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).