[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C20H17F4NO3 — CID 55397065

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F4NO3/c1-25(12-15-6-2-3-8-17(15)21)18(26)13-28-19(27)10-9-14-5-4-7-16(11-14)20(22,23)24/h2-11H,12-13H2,1H3/b10-9+
InChIKeyCSYCFPJFMVZESX-MDZDMXLPSA-N
MW395.35 g/mol
LogP4.06
Rot. Bonds6

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 55397065) has the molecular formula C20H17F4NO3 and a molecular weight of 395.35 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID55397065
Molecular FormulaC20H17F4NO3
Molecular Weight395.35 g/mol
Exact Mass395.11
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F4NO3/c1-25(12-15-6-2-3-8-17(15)21)18(26)13-28-19(27)10-9-14-5-4-7-16(11-14)20(22,23)24/h2-11H,12-13H2,1H3/b10-9+
InChIKeyCSYCFPJFMVZESX-MDZDMXLPSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylamino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571383
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 27878282
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764740
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364521
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2364518
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 55397394
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5217629
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845273
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55400438
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605010

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 55397065) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CN(Cc1ccccc1F)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is CSYCFPJFMVZESX-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17F4NO3/c1-25(12-15-6-2-3-8-17(15)21)18(26)13-28-19(27)10-9-14-5-4-7-16(11-14)20(22,23)24/h2-11H,12-13H2,1H3/b10-9+.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 395.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 55397065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).