[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C18H12ClF3N2O3 — CID 7767405

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H12ClF3N2O3/c19-15-8-14(5-4-12(15)9-23)24-16(25)10-27-17(26)7-11-2-1-3-13(6-11)18(20,21)22/h1-6,8H,7,10H2,(H,24,25)
InChIKeyRXISIGFWUMMMSQ-UHFFFAOYSA-N
MW396.75 g/mol
LogP3.95
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 7767405) has the molecular formula C18H12ClF3N2O3 and a molecular weight of 396.75 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID7767405
Molecular FormulaC18H12ClF3N2O3
Molecular Weight396.75 g/mol
Exact Mass396.05
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESN#Cc1ccc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H12ClF3N2O3/c19-15-8-14(5-4-12(15)9-23)24-16(25)10-27-17(26)7-11-2-1-3-13(6-11)18(20,21)22/h1-6,8H,7,10H2,(H,24,25)
InChIKeyRXISIGFWUMMMSQ-UHFFFAOYSA-N
XLogP3.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2338285
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 7840025
[2-(4-fluoroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767521
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703794
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 29142847
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667266
ethyl 4-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]oxyacetyl]amino]benzoate
CID 7767527
N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
2-chloro-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 39997581
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 7767405) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is N#Cc1ccc(NC(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is RXISIGFWUMMMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3/c19-15-8-14(5-4-12(15)9-23)24-16(25)10-27-17(26)7-11-2-1-3-13(6-11)18(20,21)22/h1-6,8H,7,10H2,(H,24,25).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 396.75 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 7767405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).