[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate

C18H16F3NO4 — CID 8012367

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3NO4/c1-11-7-12(2)9-13(8-11)17(24)25-10-16(23)22-14-3-5-15(6-4-14)26-18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyFLZKTMOCCPWGFX-UHFFFAOYSA-N
MW367.32 g/mol
LogP4.00
Rot. Bonds5

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate (PubChem CID 8012367) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
PubChem CID8012367
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
SMILESCc1cc(C)cc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3NO4/c1-11-7-12(2)9-13(8-11)17(24)25-10-16(23)22-14-3-5-15(6-4-14)26-18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyFLZKTMOCCPWGFX-UHFFFAOYSA-N
XLogP4.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
CID 2563049
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-ethylbenzoate
CID 7364756
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 7796496
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methyl-4-nitrobenzoate
CID 8013523
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010507
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 41229452
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-methylfuran-3-carboxylate
CID 3900377
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2356453
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate (CID 8012367) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate is Cc1cc(C)cc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate?
The InChIKey is FLZKTMOCCPWGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-11-7-12(2)9-13(8-11)17(24)25-10-16(23)22-14-3-5-15(6-4-14)26-18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate has a molecular weight of 367.32 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 8012367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).