[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate

C19H18F3NO4 — CID 25163478

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCc1ccc(NC(=O)C(C)OC(=O)COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3NO4/c1-12-6-8-15(9-7-12)23-18(25)13(2)27-17(24)11-26-16-5-3-4-14(10-16)19(20,21)22/h3-10,13H,11H2,1-2H3,(H,23,25)
InChIKeyHBBQUEDOXHULHY-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.96
Rot. Bonds6

About [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate

[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate (PubChem CID 25163478) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
PubChem CID25163478
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCc1ccc(NC(=O)C(C)OC(=O)COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3NO4/c1-12-6-8-15(9-7-12)23-18(25)13(2)27-17(24)11-26-16-5-3-4-14(10-16)19(20,21)22/h3-10,13H,11H2,1-2H3,(H,23,25)
InChIKeyHBBQUEDOXHULHY-UHFFFAOYSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate (CID 25163478) is [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate is Cc1ccc(NC(=O)C(C)OC(=O)COc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is HBBQUEDOXHULHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-12-6-8-15(9-7-12)23-18(25)13(2)27-17(24)11-26-16-5-3-4-14(10-16)19(20,21)22/h3-10,13H,11H2,1-2H3,(H,23,25).
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate?
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 381.35 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 25163478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).