tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate

C18H16BrClF3NO3 — CID 171825932

IUPACtert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)C(c1cc(Br)ccc1Cl)n1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C18H16BrClF3NO3/c1-17(2,3)27-16(26)15(12-9-11(19)4-5-13(12)20)24-7-6-10(8-14(24)25)18(21,22)23/h4-9,15H,1-3H3
InChIKeyULCKFTFMFRYYNC-UHFFFAOYSA-N
MW466.68 g/mol
LogP5.21
Rot. Bonds3

About tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate

tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 171825932) has the molecular formula C18H16BrClF3NO3 and a molecular weight of 466.68 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID171825932
Molecular FormulaC18H16BrClF3NO3
Molecular Weight466.68 g/mol
Exact Mass465.00
IUPAC Nametert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate
SMILESCC(C)(C)OC(=O)C(c1cc(Br)ccc1Cl)n1ccc(C(F)(F)F)cc1=O
InChIInChI=1S/C18H16BrClF3NO3/c1-17(2,3)27-16(26)15(12-9-11(19)4-5-13(12)20)24-7-6-10(8-14(24)25)18(21,22)23/h4-9,15H,1-3H3
InChIKeyULCKFTFMFRYYNC-UHFFFAOYSA-N
XLogP5.21
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate (CID 171825932) is tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate is CC(C)(C)OC(=O)C(c1cc(Br)ccc1Cl)n1ccc(C(F)(F)F)cc1=O.
What is the InChIKey of tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is ULCKFTFMFRYYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF3NO3/c1-17(2,3)27-16(26)15(12-9-11(19)4-5-13(12)20)24-7-6-10(8-14(24)25)18(21,22)23/h4-9,15H,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate?
tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 466.68 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-2-chlorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 171825932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).