[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate

C22H15ClF3NO3 — CID 2382911

IUPAC[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H15ClF3NO3/c23-16-7-3-5-14(11-16)20(28)13-30-21(29)18-9-1-2-10-19(18)27-17-8-4-6-15(12-17)22(24,25)26/h1-12,27H,13H2
InChIKeyWAZYIWFNFPATCT-UHFFFAOYSA-N
MW433.81 g/mol
LogP6.14
Rot. Bonds6

About [2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate

[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate (PubChem CID 2382911) has the molecular formula C22H15ClF3NO3 and a molecular weight of 433.81 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Name[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
PubChem CID2382911
Molecular FormulaC22H15ClF3NO3
Molecular Weight433.81 g/mol
Exact Mass433.07
IUPAC Name[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
SMILESO=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H15ClF3NO3/c23-16-7-3-5-14(11-16)20(28)13-30-21(29)18-9-1-2-10-19(18)27-17-8-4-6-15(12-17)22(24,25)26/h1-12,27H,13H2
InChIKeyWAZYIWFNFPATCT-UHFFFAOYSA-N
XLogP6.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.81
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxy-2-oxoethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 16619639
2-[2-[2-[3-(trifluoromethyl)anilino]benzoyl]oxyethoxy]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 129318388
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 8789976
(2-oxo-2-piperidin-1-ylethyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 4842956
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 2347853
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 6601288
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2459819
(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 11596190
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate
CID 18204731
2-[bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 42642090

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The IUPAC name of [2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate (CID 2382911) is [2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for [2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for [2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate is O=C(COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
The InChIKey is WAZYIWFNFPATCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3NO3/c23-16-7-3-5-14(11-16)20(28)13-30-21(29)18-9-1-2-10-19(18)27-17-8-4-6-15(12-17)22(24,25)26/h1-12,27H,13H2.
What are the key properties of [2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate?
[2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate has a molecular weight of 433.81 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 2382911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).