tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate

C20H17F6NO4 — CID 59029202

IUPACtert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H17F6NO4/c1-19(2,3)31-16(28)10-27(12-5-4-6-13(9-12)30-20(24,25)26)18(29)17-14(22)7-11(21)8-15(17)23/h4-9H,10H2,1-3H3
InChIKeyWHYKXNWGXZLNQK-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate

tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate (PubChem CID 59029202) has the molecular formula C20H17F6NO4 and a molecular weight of 449.35 g/mol. Its IUPAC name is tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate
PubChem CID59029202
Molecular FormulaC20H17F6NO4
Molecular Weight449.35 g/mol
Exact Mass449.11
IUPAC Nametert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H17F6NO4/c1-19(2,3)31-16(28)10-27(12-5-4-6-13(9-12)30-20(24,25)26)18(29)17-14(22)7-11(21)8-15(17)23/h4-9H,10H2,1-3H3
InChIKeyWHYKXNWGXZLNQK-UHFFFAOYSA-N
XLogP4.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate (CID 59029202) is tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate?
The InChIKey is WHYKXNWGXZLNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO4/c1-19(2,3)31-16(28)10-27(12-5-4-6-13(9-12)30-20(24,25)26)18(29)17-14(22)7-11(21)8-15(17)23/h4-9H,10H2,1-3H3.
What are the key properties of tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate?
tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate has a molecular weight of 449.35 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-(2,4,6-trifluorobenzoyl)-3-(trifluoromethoxy)anilino]acetate is sourced from PubChem (CID 59029202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).