6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one

C12H13BrFNO — CID 118418256

IUPAC6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2c(F)cc(Br)cc2C1=O
InChIInChI=1S/C12H13BrFNO/c1-12(2,3)15-6-9-8(11(15)16)4-7(13)5-10(9)14/h4-5H,6H2,1-3H3
InChIKeyXSJZPEPNHBFGGZ-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.34
Rot. Bonds

About 6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one

6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one (PubChem CID 118418256) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one
PubChem CID118418256
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2c(F)cc(Br)cc2C1=O
InChIInChI=1S/C12H13BrFNO/c1-12(2,3)15-6-9-8(11(15)16)4-7(13)5-10(9)14/h4-5H,6H2,1-3H3
InChIKeyXSJZPEPNHBFGGZ-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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Related Compounds

4-Bromoisoindolin-1-one
CID 21907509
(3-Bromobenzoyl)pyrrolidine
CID 766188
4-Bromo-N-methylphthalimide
CID 790105
(5-Bromo-2,3,4-trimethylphenyl)(pyrrolidin-1-yl)methanone
CID 737470
4-Bromo-2,N-dimethyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548225
(4-Bromophenyl)(pyrrolidin-1-yl)methanone
CID 819718
5-bromo-2,3-dihydro-1H-isoindol-1-one
CID 22607119
2-(2-Bromobenzyl)isoindoline-1,3-dione
CID 334063
3-(5-bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl acetate
CID 1637582
4-Bromo-N,N-diethyl-2-fluorobenzamide
CID 24694026
4-(5-bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
CID 840417
2-(3-Bromo-butyl)-isoindole-1,3-dione
CID 4548516

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one (CID 118418256) is 6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one is CC(C)(C)N1Cc2c(F)cc(Br)cc2C1=O.
What is the InChIKey of 6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one?
The InChIKey is XSJZPEPNHBFGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-12(2,3)15-6-9-8(11(15)16)4-7(13)5-10(9)14/h4-5H,6H2,1-3H3.
What are the key properties of 6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one?
6-bromo-2-tert-butyl-4-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 6-bromo-2-tert-butyl-4-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 118418256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).