5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one

C12H13BrFNO — CID 170562126

IUPAC5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2cc(Br)cc(F)c2C1=O
InChIInChI=1S/C12H13BrFNO/c1-12(2,3)15-6-7-4-8(13)5-9(14)10(7)11(15)16/h4-5H,6H2,1-3H3
InChIKeyOBQDUKOKBDGURD-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.34
Rot. Bonds

About 5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one

5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one (PubChem CID 170562126) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one
PubChem CID170562126
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2cc(Br)cc(F)c2C1=O
InChIInChI=1S/C12H13BrFNO/c1-12(2,3)15-6-7-4-8(13)5-9(14)10(7)11(15)16/h4-5H,6H2,1-3H3
InChIKeyOBQDUKOKBDGURD-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one?
The IUPAC name of 5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one (CID 170562126) is 5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one?
The canonical SMILES for 5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one is CC(C)(C)N1Cc2cc(Br)cc(F)c2C1=O.
What is the InChIKey of 5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one?
The InChIKey is OBQDUKOKBDGURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-12(2,3)15-6-7-4-8(13)5-9(14)10(7)11(15)16/h4-5H,6H2,1-3H3.
What are the key properties of 5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one?
5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one has a molecular weight of 286.14 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butyl-7-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 170562126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).