3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile

C21H11F3N2O — CID 171097900

IUPAC3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)c1F
InChIInChI=1S/C21H11F3N2O/c22-13-4-5-14(19(23)7-13)18-8-16-12(10-26-21(16)27)6-17(18)15-3-1-2-11(9-25)20(15)24/h1-8H,10H2,(H,26,27)
InChIKeyBABATGOFHYLTER-UHFFFAOYSA-N
MW364.33 g/mol
LogP4.55
Rot. Bonds2

About 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile

3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile (PubChem CID 171097900) has the molecular formula C21H11F3N2O and a molecular weight of 364.33 g/mol. Its IUPAC name is 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile
PubChem CID171097900
Molecular FormulaC21H11F3N2O
Molecular Weight364.33 g/mol
Exact Mass364.08
IUPAC Name3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)c1F
InChIInChI=1S/C21H11F3N2O/c22-13-4-5-14(19(23)7-13)18-8-16-12(10-26-21(16)27)6-17(18)15-3-1-2-11(9-25)20(15)24/h1-8H,10H2,(H,26,27)
InChIKeyBABATGOFHYLTER-UHFFFAOYSA-N
XLogP4.55
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile
CID 171097987
3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
CID 171097827
3-[6-(2,4-difluoro-5-methylphenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
CID 171098019
N-[2-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]phenyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 171097829
2-(2,4-difluorophenyl)-4-fluorobenzonitrile
CID 172989811
6-(2,4-difluorophenyl)-5-(1-pyridin-4-ylethoxy)-2,3-dihydroisoindol-1-one
CID 171735581
3-(2,4-dichlorophenyl)-2-fluorobenzonitrile
CID 134617900
6-(2,4-difluorophenyl)-5-[1,1,2,2-tetradeuterio-2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroisoindol-1-one
CID 177306792
4-(1-oxo-2,3-dihydroisoindol-4-yl)benzene-1,2-dicarbonitrile
CID 176572037
2-chloro-5-fluoro-6-[(1-oxo-2,3-dihydroisoindol-4-yl)amino]pyridine-3-carbonitrile
CID 164844386
6-chloro-5-fluoro-2,3-dihydroisoindol-1-one
CID 130064721
6-(4-fluorophenyl)-5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 171097859

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile (CID 171097900) is 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile is N#Cc1cccc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)c1F.
What is the InChIKey of 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile?
The InChIKey is BABATGOFHYLTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2O/c22-13-4-5-14(19(23)7-13)18-8-16-12(10-26-21(16)27)6-17(18)15-3-1-2-11(9-25)20(15)24/h1-8H,10H2,(H,26,27).
What are the key properties of 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile?
3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile has a molecular weight of 364.33 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 171097900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).