[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate

C18H13ClF3NO3 — CID 4848884

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc(Cl)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13ClF3NO3/c19-13-5-3-4-12(10-13)8-9-17(25)26-11-16(24)23-15-7-2-1-6-14(15)18(20,21)22/h1-10H,11H2,(H,23,24)
InChIKeyXYKUHTFDSJPVSX-UHFFFAOYSA-N
MW383.75 g/mol
LogP4.55
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate (PubChem CID 4848884) has the molecular formula C18H13ClF3NO3 and a molecular weight of 383.75 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
PubChem CID4848884
Molecular FormulaC18H13ClF3NO3
Molecular Weight383.75 g/mol
Exact Mass383.05
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc(Cl)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H13ClF3NO3/c19-13-5-3-4-12(10-13)8-9-17(25)26-11-16(24)23-15-7-2-1-6-14(15)18(20,21)22/h1-10H,11H2,(H,23,24)
InChIKeyXYKUHTFDSJPVSX-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 4854506
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603922
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787269
[2-(2,3-dichloroanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29141588
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate
CID 8673210
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(3-chlorophenoxy)acetate
CID 7803995
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967768
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142790
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 31828808
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286149

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate (CID 4848884) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1cccc(Cl)c1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is XYKUHTFDSJPVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO3/c19-13-5-3-4-12(10-13)8-9-17(25)26-11-16(24)23-15-7-2-1-6-14(15)18(20,21)22/h1-10H,11H2,(H,23,24).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 383.75 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4848884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).