(3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one

C19H14F3NO — CID 139470098

IUPAC(3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one
SMILESO=C1c2ccccc2/C(=C\C=C\c2ccccc2)N1CC(F)(F)F
InChIInChI=1S/C19H14F3NO/c20-19(21,22)13-23-17(12-6-9-14-7-2-1-3-8-14)15-10-4-5-11-16(15)18(23)24/h1-12H,13H2/b9-6+,17-12+
InChIKeyUKPIHSGIELASJI-YIERNNEGSA-N
MW329.32 g/mol
LogP4.76
Rot. Bonds3

About (3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one

(3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one (PubChem CID 139470098) has the molecular formula C19H14F3NO and a molecular weight of 329.32 g/mol. Its IUPAC name is (3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one.

Molecular Properties

Compound Name(3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one
PubChem CID139470098
Molecular FormulaC19H14F3NO
Molecular Weight329.32 g/mol
Exact Mass329.10
IUPAC Name(3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one
SMILESO=C1c2ccccc2/C(=C\C=C\c2ccccc2)N1CC(F)(F)F
InChIInChI=1S/C19H14F3NO/c20-19(21,22)13-23-17(12-6-9-14-7-2-1-3-8-14)15-10-4-5-11-16(15)18(23)24/h1-12H,13H2/b9-6+,17-12+
InChIKeyUKPIHSGIELASJI-YIERNNEGSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
(3Z)-1-benzyl-3-[(E)-3-phenylprop-2-enylidene]indol-2-one
CID 122182254
2-[(E)-2-fluoro-4-phenylbut-3-enyl]isoindole-1,3-dione
CID 11173940
2-[3,3,3-trifluoro-2-phenyl-2-(trifluoromethyl)propyl]isoindole-1,3-dione
CID 87759453
2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]isoindole-1,3-dione
CID 15036635
(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one
CID 177425418
2-[(1E)-1-ethylidene-3-oxoisoindol-2-yl]acetic acid
CID 137320896
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
CID 23047146
2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione
CID 164683727
(3E)-3-[(E)-3-phenylprop-2-enylidene]-2-benzofuran-1-one
CID 927453
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
5-iodo-2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 79785414

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one?
The IUPAC name of (3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one (CID 139470098) is (3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one.
What is the SMILES notation for (3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one?
The canonical SMILES for (3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one is O=C1c2ccccc2/C(=C\C=C\c2ccccc2)N1CC(F)(F)F.
What is the InChIKey of (3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one?
The InChIKey is UKPIHSGIELASJI-YIERNNEGSA-N. The full InChI is InChI=1S/C19H14F3NO/c20-19(21,22)13-23-17(12-6-9-14-7-2-1-3-8-14)15-10-4-5-11-16(15)18(23)24/h1-12H,13H2/b9-6+,17-12+.
What are the key properties of (3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one?
(3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one has a molecular weight of 329.32 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-3-phenylprop-2-enylidene]-2-(2,2,2-trifluoroethyl)isoindol-1-one is sourced from PubChem (CID 139470098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).