5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one

C10H8BrF2NO — CID 23158111

IUPAC5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1CC(F)F
InChIInChI=1S/C10H8BrF2NO/c11-7-1-2-8-6(3-7)4-14(10(8)15)5-9(12)13/h1-3,9H,4-5H2
InChIKeyBIRQHBHTFJIRPW-UHFFFAOYSA-N
MW276.08 g/mol
LogP2.67
Rot. Bonds2

About 5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one

5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one (PubChem CID 23158111) has the molecular formula C10H8BrF2NO and a molecular weight of 276.08 g/mol. Its IUPAC name is 5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one
PubChem CID23158111
Molecular FormulaC10H8BrF2NO
Molecular Weight276.08 g/mol
Exact Mass274.98
IUPAC Name5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one
SMILESO=C1c2ccc(Br)cc2CN1CC(F)F
InChIInChI=1S/C10H8BrF2NO/c11-7-1-2-8-6(3-7)4-14(10(8)15)5-9(12)13/h1-3,9H,4-5H2
InChIKeyBIRQHBHTFJIRPW-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one (CID 23158111) is 5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one is O=C1c2ccc(Br)cc2CN1CC(F)F.
What is the InChIKey of 5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one?
The InChIKey is BIRQHBHTFJIRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO/c11-7-1-2-8-6(3-7)4-14(10(8)15)5-9(12)13/h1-3,9H,4-5H2.
What are the key properties of 5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one?
5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one has a molecular weight of 276.08 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-difluoroethyl)-3H-isoindol-1-one is sourced from PubChem (CID 23158111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).