[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

C21H19F4NO3 — CID 43028147

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C21H19F4NO3/c1-14(20(28)26(2)13-16-6-4-8-18(22)12-16)29-19(27)10-9-15-5-3-7-17(11-15)21(23,24)25/h3-12,14H,13H2,1-2H3/b10-9+
InChIKeyBDKUWGGUOGCNND-MDZDMXLPSA-N
MW409.38 g/mol
LogP4.45
Rot. Bonds6

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 43028147) has the molecular formula C21H19F4NO3 and a molecular weight of 409.38 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID43028147
Molecular FormulaC21H19F4NO3
Molecular Weight409.38 g/mol
Exact Mass409.13
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C21H19F4NO3/c1-14(20(28)26(2)13-16-6-4-8-18(22)12-16)29-19(27)10-9-15-5-3-7-17(11-15)21(23,24)25/h3-12,14H,13H2,1-2H3/b10-9+
InChIKeyBDKUWGGUOGCNND-MDZDMXLPSA-N
XLogP4.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.45
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

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 43028676
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663085
N-[(3-fluorophenyl)methyl]-2-hydroxy-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 166193053
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2571434
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 112768441
6-ethyloctan-3-yl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5375558
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 8867522
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 43028147) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is CC(OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is BDKUWGGUOGCNND-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H19F4NO3/c1-14(20(28)26(2)13-16-6-4-8-18(22)12-16)29-19(27)10-9-15-5-3-7-17(11-15)21(23,24)25/h3-12,14H,13H2,1-2H3/b10-9+.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 409.38 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 43028147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).