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

C23H17F2NO2 — CID 162410826

IUPAC3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one
SMILESCc1cccc(C2(C(F)(F)C(=O)c3ccccc3)NC(=O)c3ccccc32)c1
InChIInChI=1S/C23H17F2NO2/c1-15-8-7-11-17(14-15)22(19-13-6-5-12-18(19)21(28)26-22)23(24,25)20(27)16-9-3-2-4-10-16/h2-14H,1H3,(H,26,28)
InChIKeyITXXTWMVOFJSGN-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.50
Rot. Bonds4

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

3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one (PubChem CID 162410826) has the molecular formula C23H17F2NO2 and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one.

Molecular Properties

Compound Name3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one
PubChem CID162410826
Molecular FormulaC23H17F2NO2
Molecular Weight377.39 g/mol
Exact Mass377.12
IUPAC Name3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one
SMILESCc1cccc(C2(C(F)(F)C(=O)c3ccccc3)NC(=O)c3ccccc32)c1
InChIInChI=1S/C23H17F2NO2/c1-15-8-7-11-17(14-15)22(19-13-6-5-12-18(19)21(28)26-22)23(24,25)20(27)16-9-3-2-4-10-16/h2-14H,1H3,(H,26,28)
InChIKeyITXXTWMVOFJSGN-UHFFFAOYSA-N
XLogP4.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(tert-butyl)-4-(mesitylcarbonyl)benzamide
CID 793431
N1-(tert-butyl)-9-oxo-9H-1-fluorenecarboxamide
CID 2729017
US11535607, Example 28-2
CID 146201044
2-Methyl-3,3-diphenyl-2,3-dihydro-1H-isoindol-1-one
CID 419089
N-(5-methyl-3-oxo-2-propylinden-1-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464337
N-(6-methyl-3-oxo-2-propylinden-1-yl)-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155464674
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
5-(2-Methyl-3-phenylphenyl)isoindole-1,3-dione
CID 178301846
Stk019195
CID 223971
US11919855, Name NUCC-0202667
CID 166031099
2-[3-[[3-(Trifluoromethyl)phenyl]methyl]but-3-enyl]isoindole-1,3-dione
CID 102108095

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one?
The IUPAC name of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one (CID 162410826) is 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one.
What is the SMILES notation for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one?
The canonical SMILES for 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one is Cc1cccc(C2(C(F)(F)C(=O)c3ccccc3)NC(=O)c3ccccc32)c1.
What is the InChIKey of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one?
The InChIKey is ITXXTWMVOFJSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO2/c1-15-8-7-11-17(14-15)22(19-13-6-5-12-18(19)21(28)26-22)23(24,25)20(27)16-9-3-2-4-10-16/h2-14H,1H3,(H,26,28).
What are the key properties of 3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one?
3-(1,1-difluoro-2-oxo-2-phenylethyl)-3-(3-methylphenyl)-2H-isoindol-1-one has a molecular weight of 377.39 g/mol, XLogP of 4.50, 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-(3-methylphenyl)-2H-isoindol-1-one is sourced from PubChem (CID 162410826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).