[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate

C18H16F3NO4 — CID 46790416

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO4/c1-11(26-17(24)14-5-3-4-6-15(14)25-2)16(23)22-13-9-7-12(8-10-13)18(19,20)21/h3-11H,1-2H3,(H,22,23)
InChIKeyCSZCNAVMQWPZND-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.90
Rot. Bonds5

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate (PubChem CID 46790416) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate
PubChem CID46790416
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO4/c1-11(26-17(24)14-5-3-4-6-15(14)25-2)16(23)22-13-9-7-12(8-10-13)18(19,20)21/h3-11H,1-2H3,(H,22,23)
InChIKeyCSZCNAVMQWPZND-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dimethoxybenzoate
CID 42972959
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-fluorobenzoate
CID 7864203
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 2-methoxybenzoate
CID 7811706
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602890
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 41103066
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxybenzoate
CID 7485742
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4,5-dimethoxy-2-[(2-methylcyclopropanecarbonyl)amino]benzoate
CID 55311724
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
CID 7873087

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate (CID 46790416) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate is COc1ccccc1C(=O)OC(C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate?
The InChIKey is CSZCNAVMQWPZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-11(26-17(24)14-5-3-4-6-15(14)25-2)16(23)22-13-9-7-12(8-10-13)18(19,20)21/h3-11H,1-2H3,(H,22,23).
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate has a molecular weight of 367.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-methoxybenzoate is sourced from PubChem (CID 46790416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).