(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one

C19H20F3NO2 — CID 24652476

IUPAC(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C19H20F3NO2/c1-2-16-15(14-7-3-4-8-17(14)25-16)9-10-18(24)23-11-5-6-13(12-23)19(20,21)22/h3-4,7-10,13H,2,5-6,11-12H2,1H3/b10-9+
InChIKeyBKDJDKVABBEBDP-MDZDMXLPSA-N
MW351.37 g/mol
LogP4.81
Rot. Bonds3

About (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 24652476) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID24652476
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Name(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C19H20F3NO2/c1-2-16-15(14-7-3-4-8-17(14)25-16)9-10-18(24)23-11-5-6-13(12-23)19(20,21)22/h3-4,7-10,13H,2,5-6,11-12H2,1H3/b10-9+
InChIKeyBKDJDKVABBEBDP-MDZDMXLPSA-N
XLogP4.81
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 126771759
2-[1-[(Z)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 94215468
methyl (2S)-4-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]thiomorpholine-2-carboxylate
CID 9084231
1-[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9082177
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 95266560
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9082847
N-ethyl-2-[4-[3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]-1,4-diazepan-1-yl]acetamide
CID 55912690
(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 47120041
(E)-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
CID 8530294
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 40714440
N-[4-[(E)-3-oxo-3-[(3S)-3-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 37090399
N-[1-[(E)-3-(2-butyl-1-benzofuran-3-yl)prop-2-enoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55674275

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one (CID 24652476) is (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one is CCc1oc2ccccc2c1/C=C/C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BKDJDKVABBEBDP-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-2-16-15(14-7-3-4-8-17(14)25-16)9-10-18(24)23-11-5-6-13(12-23)19(20,21)22/h3-4,7-10,13H,2,5-6,11-12H2,1H3/b10-9+.
What are the key properties of (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 351.37 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethyl-1-benzofuran-3-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 24652476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).