3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one

C22H14F3NO2 — CID 162410831

IUPAC3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one
SMILESO=C1NC(c2ccc(F)cc2)(C(F)(F)C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C22H14F3NO2/c23-16-12-10-15(11-13-16)21(18-9-5-4-8-17(18)20(28)26-21)22(24,25)19(27)14-6-2-1-3-7-14/h1-13H,(H,26,28)
InChIKeyIMULFPURILYTMV-UHFFFAOYSA-N
MW381.35 g/mol
LogP4.33
Rot. Bonds4

About 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one

3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one (PubChem CID 162410831) has the molecular formula C22H14F3NO2 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one.

Molecular Properties

Compound Name3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one
PubChem CID162410831
Molecular FormulaC22H14F3NO2
Molecular Weight381.35 g/mol
Exact Mass381.10
IUPAC Name3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one
SMILESO=C1NC(c2ccc(F)cc2)(C(F)(F)C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C22H14F3NO2/c23-16-12-10-15(11-13-16)21(18-9-5-4-8-17(18)20(28)26-21)22(24,25)19(27)14-6-2-1-3-7-14/h1-13H,(H,26,28)
InChIKeyIMULFPURILYTMV-UHFFFAOYSA-N
XLogP4.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,6-dihydro-5-oxo-11H-indeno [1,2-c]isoquinoline
CID 10105388
(3Z)-3-benzylideneisoindol-1-one
CID 2185406
13-Fluoro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190931
14-Fluoro-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-8-one
CID 25190932
5H-Indeno[1,2-c]isoquinoline-5,11(6H)-dione
CID 13802540
3,4-bis(4-fluorophenyl)-2H-isoquinolin-1-one
CID 56930441
6-fluoro-3,4-diphenyl-2H-isoquinolin-1-one
CID 101540066
2-Methyl-3,3-diphenyl-2,3-dihydro-1H-isoindol-1-one
CID 419089
N-[(4-fluorophenyl)methyl]-2-(2-phenylacetyl)benzamide
CID 670682
N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-phenylbenzamide
CID 44408793
spiro[2H-isoindole-3,11'-5a,9a-dihydrobenzo[b]fluorene]-1,5',10'-trione
CID 171348917
2-[2-(Trifluoromethyl)benzoyl]-1,2-benzoselenazol-3-one
CID 178294762

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one?
The IUPAC name of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one (CID 162410831) is 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one.
What is the SMILES notation for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one?
The canonical SMILES for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one is O=C1NC(c2ccc(F)cc2)(C(F)(F)C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one?
The InChIKey is IMULFPURILYTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO2/c23-16-12-10-15(11-13-16)21(18-9-5-4-8-17(18)20(28)26-21)22(24,25)19(27)14-6-2-1-3-7-14/h1-13H,(H,26,28).
What are the key properties of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one?
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one has a molecular weight of 381.35 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(4-fluorophenyl)-2H-isoindol-1-one is sourced from PubChem (CID 162410831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).