tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

C24H28BrF3O6 — CID 159349636

IUPACtert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1F.CC(C)(C)OC(=O)c1ccc(C(=O)O)cc1F.[2H]CF
InChIInChI=1S/C12H13FO4.C11H12BrFO2.CH3F/c1-12(2,3)17-11(16)8-5-4-7(10(14)15)6-9(8)13;1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13;1-2/h4-6H,1-3H3,(H,14,15);4-6H,1-3H3;1H3/i;;1D
InChIKeyLHDYJZWUCSKXHA-PRQZKWGPSA-N
MW550.39 g/mol
LogP6.61
Rot. Bonds3

About tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (PubChem CID 159349636) has the molecular formula C24H28BrF3O6 and a molecular weight of 550.39 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
PubChem CID159349636
Molecular FormulaC24H28BrF3O6
Molecular Weight550.39 g/mol
Exact Mass549.11
IUPAC Nametert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1ccc(Br)cc1F.CC(C)(C)OC(=O)c1ccc(C(=O)O)cc1F.[2H]CF
InChIInChI=1S/C12H13FO4.C11H12BrFO2.CH3F/c1-12(2,3)17-11(16)8-5-4-7(10(14)15)6-9(8)13;1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13;1-2/h4-6H,1-3H3,(H,14,15);4-6H,1-3H3;1H3/i;;1D
InChIKeyLHDYJZWUCSKXHA-PRQZKWGPSA-N
XLogP6.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.39
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride
CID 172951304
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
tert-butyl 4-(bromomethyl)-2-fluorobenzoate
CID 89499454
tert-butyl 2-fluoro-4-formylbenzoate
CID 86607392
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate
CID 68956988
1-(4-bromo-2-fluorophenyl)-2,2-difluoropropan-1-one
CID 148880045
ethane;5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69124474
4-[(4-bromo-2-fluorobenzoyl)amino]benzoic acid
CID 24703063
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468
4-bromo-2-methylbenzoic acid;methanol;methyl 4-bromo-2-fluorobenzoate;thionyl dichloride
CID 160860123

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The IUPAC name of tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (CID 159349636) is tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.
What is the SMILES notation for tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The canonical SMILES for tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is CC(C)(C)OC(=O)c1ccc(Br)cc1F.CC(C)(C)OC(=O)c1ccc(C(=O)O)cc1F.[2H]CF.
What is the InChIKey of tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The InChIKey is LHDYJZWUCSKXHA-PRQZKWGPSA-N. The full InChI is InChI=1S/C12H13FO4.C11H12BrFO2.CH3F/c1-12(2,3)17-11(16)8-5-4-7(10(14)15)6-9(8)13;1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13;1-2/h4-6H,1-3H3,(H,14,15);4-6H,1-3H3;1H3/i;;1D.
What are the key properties of tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid has a molecular weight of 550.39 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-fluorobenzoate;deuterio(fluoro)methane;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 159349636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).