[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

C18H16F3NO4 — CID 55314177

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H16F3NO4/c1-12(16(23)22(2)14-6-4-3-5-7-14)25-17(24)13-8-10-15(11-9-13)26-18(19,20)21/h3-12H,1-2H3
InChIKeyDWAFRHLSWNLMOL-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.79
Rot. Bonds5

About [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 55314177) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
PubChem CID55314177
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H16F3NO4/c1-12(16(23)22(2)14-6-4-3-5-7-14)25-17(24)13-8-10-15(11-9-13)26-18(19,20)21/h3-12H,1-2H3
InChIKeyDWAFRHLSWNLMOL-UHFFFAOYSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55318611
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314334
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626159
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833968
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429425
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991651
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 9415090
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797953
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2639635
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 40712325

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (CID 55314177) is [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is CC(OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is DWAFRHLSWNLMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-12(16(23)22(2)14-6-4-3-5-7-14)25-17(24)13-8-10-15(11-9-13)26-18(19,20)21/h3-12H,1-2H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 367.32 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 55314177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).