[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate

C14H14F3NO3 — CID 8673210

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-2-3-8-13(20)21-9-12(19)18-11-7-5-4-6-10(11)14(15,16)17/h3-8H,2,9H2,1H3,(H,18,19)/b8-3+
InChIKeyIYVQZWUYHQJKHG-FPYGCLRLSA-N
MW301.26 g/mol
LogP3.15
Rot. Bonds5

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate (PubChem CID 8673210) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate
PubChem CID8673210
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3NO3/c1-2-3-8-13(20)21-9-12(19)18-11-7-5-4-6-10(11)14(15,16)17/h3-8H,2,9H2,1H3,(H,18,19)/b8-3+
InChIKeyIYVQZWUYHQJKHG-FPYGCLRLSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 53.15
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-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850901
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 4848884
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
[2-(2,5-difluoroanilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673283
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-nitrophenyl)prop-2-enoate
CID 3469398
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
CID 3515684
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-tert-butylphenoxy)acetate
CID 8701075
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
3-amino-3-hydroxyimino-N-[2-(trifluoromethyl)phenyl]propanamide
CID 57365498
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
CID 2520046
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 4854506
methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate
CID 68542653

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate (CID 8673210) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate is CC/C=C/C(=O)OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate?
The InChIKey is IYVQZWUYHQJKHG-FPYGCLRLSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-2-3-8-13(20)21-9-12(19)18-11-7-5-4-6-10(11)14(15,16)17/h3-8H,2,9H2,1H3,(H,18,19)/b8-3+.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate has a molecular weight of 301.26 g/mol, XLogP of 3.15, 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] (E)-pent-2-enoate is sourced from PubChem (CID 8673210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).