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

C18H13F3N2O3 — CID 2338285

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESN#Cc1cccc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)14-5-1-3-12(7-14)9-17(25)26-11-16(24)23-15-6-2-4-13(8-15)10-22/h1-8H,9,11H2,(H,23,24)
InChIKeyNRMACLNZSWMSHO-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.30
Rot. Bonds5

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

[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 2338285) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID2338285
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESN#Cc1cccc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H13F3N2O3/c19-18(20,21)14-5-1-3-12(7-14)9-17(25)26-11-16(24)23-15-6-2-4-13(8-15)10-22/h1-8H,9,11H2,(H,23,24)
InChIKeyNRMACLNZSWMSHO-UHFFFAOYSA-N
XLogP3.30
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767405
[2-(4-fluoroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767521
ethyl 4-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]oxyacetyl]amino]benzoate
CID 7767527
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 16596009
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654966
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013675
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767549
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 29142847
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 3492575
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2606089
[2-(3-fluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589788

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 2338285) is [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is N#Cc1cccc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is NRMACLNZSWMSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c19-18(20,21)14-5-1-3-12(7-14)9-17(25)26-11-16(24)23-15-6-2-4-13(8-15)10-22/h1-8H,9,11H2,(H,23,24).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 362.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 2338285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).