[2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate

C17H14F3NO3 — CID 71823629

IUPAC[2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCN(C(=O)COC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H14F3NO3/c1-21(14-5-3-2-4-6-14)15(22)11-24-16(23)12-7-9-13(10-8-12)17(18,19)20/h2-10H,11H2,1H3
InChIKeyDXTUBTYQDBWPKZ-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.53
Rot. Bonds4

About [2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate

[2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate (PubChem CID 71823629) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
PubChem CID71823629
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
SMILESCN(C(=O)COC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H14F3NO3/c1-21(14-5-3-2-4-6-14)15(22)11-24-16(23)12-7-9-13(10-8-12)17(18,19)20/h2-10H,11H2,1H3
InChIKeyDXTUBTYQDBWPKZ-UHFFFAOYSA-N
XLogP3.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519333
[2-(N-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943232
[2-(N-methylanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2431081
[2-(N-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 46860545
[2-(N-methylanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952974
[2-(N-methylanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677118
[2-(N-methylanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501259
2-amino-N-methyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 83538987
[2-(N-methylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 43026537
[2-(N-methylanilino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2715062
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 27310320
[2-(N-methylanilino)-2-oxoethyl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502125

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate (CID 71823629) is [2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate is CN(C(=O)COC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is DXTUBTYQDBWPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c1-21(14-5-3-2-4-6-14)15(22)11-24-16(23)12-7-9-13(10-8-12)17(18,19)20/h2-10H,11H2,1H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate?
[2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 337.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 71823629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).