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

C25H21ClF3NO3 — CID 59029205

IUPACtert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C25H21ClF3NO3/c1-25(2,3)33-22(31)14-30(24(32)23-20(28)12-18(27)13-21(23)29)19-9-5-7-16(11-19)15-6-4-8-17(26)10-15/h4-13H,14H2,1-3H3
InChIKeyWSMGJCOYQNTKIP-UHFFFAOYSA-N
MW475.89 g/mol
LogP6.41
Rot. Bonds5

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

tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate (PubChem CID 59029205) has the molecular formula C25H21ClF3NO3 and a molecular weight of 475.89 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
PubChem CID59029205
Molecular FormulaC25H21ClF3NO3
Molecular Weight475.89 g/mol
Exact Mass475.12
IUPAC Nametert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate
SMILESCC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C25H21ClF3NO3/c1-25(2,3)33-22(31)14-30(24(32)23-20(28)12-18(27)13-21(23)29)19-9-5-7-16(11-19)15-6-4-8-17(26)10-15/h4-13H,14H2,1-3H3
InChIKeyWSMGJCOYQNTKIP-UHFFFAOYSA-N
XLogP6.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.89
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate (CID 59029205) is tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate is CC(C)(C)OC(=O)CN(C(=O)c1c(F)cc(F)cc1F)c1cccc(-c2cccc(Cl)c2)c1.
What is the InChIKey of tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
The InChIKey is WSMGJCOYQNTKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO3/c1-25(2,3)33-22(31)14-30(24(32)23-20(28)12-18(27)13-21(23)29)19-9-5-7-16(11-19)15-6-4-8-17(26)10-15/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate?
tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate has a molecular weight of 475.89 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3-chlorophenyl)-N-(2,4,6-trifluorobenzoyl)anilino]acetate is sourced from PubChem (CID 59029205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).