[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate

C17H14F3NO4 — CID 42972929

IUPAC[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccco1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO4/c1-11(25-15(22)9-8-14-3-2-10-24-14)16(23)21-13-6-4-12(5-7-13)17(18,19)20/h2-11H,1H3,(H,21,23)/b9-8+
InChIKeyOPDYTQHZWDPBFO-CMDGGOBGSA-N
MW353.30 g/mol
LogP3.88
Rot. Bonds5

About [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate

[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 42972929) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID42972929
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccco1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO4/c1-11(25-15(22)9-8-14-3-2-10-24-14)16(23)21-13-6-4-12(5-7-13)17(18,19)20/h2-11H,1H3,(H,21,23)/b9-8+
InChIKeyOPDYTQHZWDPBFO-CMDGGOBGSA-N
XLogP3.88
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506483
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(furan-2-yl)prop-2-enoate
CID 3462787
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6254540
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852294
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935247
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506506
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 8759888
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 42973298
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760472
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7860502
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6035076
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852318

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate (CID 42972929) is [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate is CC(OC(=O)/C=C/c1ccco1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is OPDYTQHZWDPBFO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H14F3NO4/c1-11(25-15(22)9-8-14-3-2-10-24-14)16(23)21-13-6-4-12(5-7-13)17(18,19)20/h2-11H,1H3,(H,21,23)/b9-8+.
What are the key properties of [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate?
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 353.30 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 42972929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).