2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one

C17H9BrF3N3O2 — CID 138597777

IUPAC2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccc(F)cc1Br
InChIInChI=1S/C17H9BrF3N3O2/c18-12-6-10(19)3-4-13(12)24-7-9-2-1-8(5-11(9)17(24)25)15-22-23-16(26-15)14(20)21/h1-6,14H,7H2
InChIKeyOZPCNLUBNRWAMW-UHFFFAOYSA-N
MW424.18 g/mol
LogP4.74
Rot. Bonds3

About 2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one

2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (PubChem CID 138597777) has the molecular formula C17H9BrF3N3O2 and a molecular weight of 424.18 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
PubChem CID138597777
Molecular FormulaC17H9BrF3N3O2
Molecular Weight424.18 g/mol
Exact Mass422.98
IUPAC Name2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccc(F)cc1Br
InChIInChI=1S/C17H9BrF3N3O2/c18-12-6-10(19)3-4-13(12)24-7-9-2-1-8(5-11(9)17(24)25)15-22-23-16(26-15)14(20)21/h1-6,14H,7H2
InChIKeyOZPCNLUBNRWAMW-UHFFFAOYSA-N
XLogP4.74
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-[3-(difluoromethyl)phenyl]phenyl]-3H-isoindol-1-one
CID 137472358
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(3-methoxyphenyl)phenyl]-3H-isoindol-1-one
CID 138597760
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-(2,3,4,5,6-pentafluoroanilino)-3H-isoindol-1-one
CID 162511091
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[4-(5-fluoro-3-pyridinyl)-1-methylpyrazol-3-yl]-3H-isoindol-1-one
CID 137472446
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(4-fluorophenyl)methyl-methylamino]-3H-isoindol-1-one
CID 162511018
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2,4-difluorophenyl)ethylamino]-3H-isoindol-1-one
CID 162511004
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[2-(2-propan-2-yloxy-4-pyridinyl)phenyl]-3H-isoindol-1-one
CID 138597886
2-(3,4-difluoroanilino)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 162510987
2-[2-(5-chloro-2-methoxy-3-pyridinyl)phenyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138598160
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-(4-fluorophenyl)methyl]ethanesulfonamide
CID 164717039
2-[(1R)-3,3-difluorocyclohexyl]-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one
CID 138626005
1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 138597989

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one (CID 138597777) is 2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1c1ccc(F)cc1Br.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
The InChIKey is OZPCNLUBNRWAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3N3O2/c18-12-6-10(19)3-4-13(12)24-7-9-2-1-8(5-11(9)17(24)25)15-22-23-16(26-15)14(20)21/h1-6,14H,7H2.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one?
2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one has a molecular weight of 424.18 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 138597777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).