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

C16H16BrF3O3 — CID 102485620

IUPACtert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C(F)(F)F)CCc2ccc(Br)cc2C1=O
InChIInChI=1S/C16H16BrF3O3/c1-14(2,3)23-13(22)15(16(18,19)20)7-6-9-4-5-10(17)8-11(9)12(15)21/h4-5,8H,6-7H2,1-3H3/t15-/m1/s1
InChIKeyMIMAYHPXMJZEQF-OAHLLOKOSA-N
MW393.20 g/mol
LogP4.47
Rot. Bonds1

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

tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 102485620) has the molecular formula C16H16BrF3O3 and a molecular weight of 393.20 g/mol. Its IUPAC name is tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
PubChem CID102485620
Molecular FormulaC16H16BrF3O3
Molecular Weight393.20 g/mol
Exact Mass392.02
IUPAC Nametert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C(F)(F)F)CCc2ccc(Br)cc2C1=O
InChIInChI=1S/C16H16BrF3O3/c1-14(2,3)23-13(22)15(16(18,19)20)7-6-9-4-5-10(17)8-11(9)12(15)21/h4-5,8H,6-7H2,1-3H3/t15-/m1/s1
InChIKeyMIMAYHPXMJZEQF-OAHLLOKOSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 54.47
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 tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate (CID 102485620) is tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate is CC(C)(C)OC(=O)[C@@]1(C(F)(F)F)CCc2ccc(Br)cc2C1=O.
What is the InChIKey of tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is MIMAYHPXMJZEQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16BrF3O3/c1-14(2,3)23-13(22)15(16(18,19)20)7-6-9-4-5-10(17)8-11(9)12(15)21/h4-5,8H,6-7H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 393.20 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-7-bromo-1-oxo-2-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 102485620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).