[2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C18H16F3NO3 — CID 2426967

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCc1ccccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-12-5-2-3-8-15(12)22-16(23)11-25-17(24)10-13-6-4-7-14(9-13)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyQGADVPTUSRMQOQ-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.74
Rot. Bonds5

About [2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 2426967) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID2426967
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCc1ccccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3NO3/c1-12-5-2-3-8-15(12)22-16(23)11-25-17(24)10-13-6-4-7-14(9-13)18(19,20)21/h2-9H,10-11H2,1H3,(H,22,23)
InChIKeyQGADVPTUSRMQOQ-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 2426967) is [2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is Cc1ccccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is QGADVPTUSRMQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-12-5-2-3-8-15(12)22-16(23)11-25-17(24)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-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 351.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 2426967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).