[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate

C18H16F3NO3 — CID 46860424

IUPAC[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-12-5-2-3-8-15(12)17(24)25-11-16(23)22-10-13-6-4-7-14(9-13)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyHASXFIVNUOAADO-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.49
Rot. Bonds5

About [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate

[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate (PubChem CID 46860424) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate
PubChem CID46860424
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCC(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-12-5-2-3-8-15(12)17(24)25-11-16(23)22-10-13-6-4-7-14(9-13)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyHASXFIVNUOAADO-UHFFFAOYSA-N
XLogP3.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-methylphenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860409
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 3-methylthiophene-2-carboxylate
CID 50929627
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 50929609
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate
CID 46860400
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
2-(2-aminoethoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 79463391
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
[2-(benzylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544191
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270
[2-(benzylamino)-2-oxoethyl] 2,6-dimethylbenzoate
CID 171350713
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate
CID 50929593

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate?
The IUPAC name of [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate (CID 46860424) is [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate.
What is the SMILES notation for [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate?
The canonical SMILES for [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate is Cc1ccccc1C(=O)OCC(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate?
The InChIKey is HASXFIVNUOAADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-12-5-2-3-8-15(12)17(24)25-11-16(23)22-10-13-6-4-7-14(9-13)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate?
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate has a molecular weight of 351.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate is sourced from PubChem (CID 46860424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).