[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C19H16F3NO3 — CID 2347750

IUPAC[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO3/c1-13-5-2-3-8-16(13)23-17(24)12-26-18(25)10-9-14-6-4-7-15(11-14)19(20,21)22/h2-11H,12H2,1H3,(H,23,24)/b10-9+
InChIKeyKCCHWOIKDKZQAI-MDZDMXLPSA-N
MW363.34 g/mol
LogP4.21
Rot. Bonds5

About [2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 2347750) has the molecular formula C19H16F3NO3 and a molecular weight of 363.34 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID2347750
Molecular FormulaC19H16F3NO3
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3NO3/c1-13-5-2-3-8-16(13)23-17(24)12-26-18(25)10-9-14-6-4-7-15(11-14)19(20,21)22/h2-11H,12H2,1H3,(H,23,24)/b10-9+
InChIKeyKCCHWOIKDKZQAI-MDZDMXLPSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.21
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

[N-(2,6-dimethylphenyl)carbamoyl]methyl acetate
CID 716418
[2-(2,5-Dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2369102
[2-Oxo-2-(2-phenylanilino)ethyl] 2-methoxyacetate
CID 2437429
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 1660565
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2437214
[2-(2-Butan-2-ylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 4384517
ethyl (E)-4-[2-[2-[[(E)-4-ethoxy-4-oxobut-2-enoyl]amino]phenyl]anilino]-4-oxobut-2-enoate
CID 5730500
bis[2-(2-fluoroanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6293464
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
[2-(3,5-Dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2357886
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2347804
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2445406

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 2347750) is [2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is Cc1ccccc1NC(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is KCCHWOIKDKZQAI-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H16F3NO3/c1-13-5-2-3-8-16(13)23-17(24)12-26-18(25)10-9-14-6-4-7-15(11-14)19(20,21)22/h2-11H,12H2,1H3,(H,23,24)/b10-9+.
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-(2-methylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 363.34 g/mol, XLogP of 4.21, 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] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 2347750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).