6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one

C21H19BrF3NOSi — CID 174083622

IUPAC6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
SMILESC[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Br)cc2C1=O
InChIInChI=1S/C21H19BrF3NOSi/c1-28(2,3)8-4-5-20(16-11-14(23)6-7-18(16)24)26-12-17-15(21(26)27)9-13(22)10-19(17)25/h6-7,9-11,20H,5,12H2,1-3H3
InChIKeyTVFCOUKRNVNQGR-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.83
Rot. Bonds3

About 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one

6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one (PubChem CID 174083622) has the molecular formula C21H19BrF3NOSi and a molecular weight of 466.37 g/mol. Its IUPAC name is 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
PubChem CID174083622
Molecular FormulaC21H19BrF3NOSi
Molecular Weight466.37 g/mol
Exact Mass465.04
IUPAC Name6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
SMILESC[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Br)cc2C1=O
InChIInChI=1S/C21H19BrF3NOSi/c1-28(2,3)8-4-5-20(16-11-14(23)6-7-18(16)24)26-12-17-15(21(26)27)9-13(22)10-19(17)25/h6-7,9-11,20H,5,12H2,1-3H3
InChIKeyTVFCOUKRNVNQGR-UHFFFAOYSA-N
XLogP5.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one with MolForge

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Related Compounds

5-Bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 23158169
5-bromo-2-cyclopropyl-2,3-dihydro-1H-isoindol-1-one
CID 23158197
6-bromo-2-methyl-2,3-dihydro-1H-isoindol-1-one
CID 46942008
6-Bromo-2-cyclopropylisoindolin-1-one
CID 52988041
5-bromo-2-[(1S)-1-cyclopropylethyl]-7-fluoro-3H-isoindol-1-one
CID 155368728
5-bromo-2-(diphenylmethyl)-1H-isoindole-1,3(2H)-dione
CID 1219524
2-Benzyl-5-bromoisoindoline-1,3-dione
CID 2259945
5-Bromo-2-(1-methylethyl)-1H-isoindole-1,3(2H)-dione
CID 4102537
5-Bromo-2-isopropylisoindolin-1-one
CID 11708634
2-[3-(3-Bromophenyl)prop-2-ynyl]isoindole-1,3-dione
CID 135008617
N-(5-Bromo-2-fluorobenzyl)phthalimide
CID 2773366
2-[3-(4-Bromo-2,5-difluorophenyl)cyclopentyl]-1H-isoindole-1,3(2H)-dione
CID 14770834

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The IUPAC name of 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one (CID 174083622) is 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The canonical SMILES for 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one is C[Si](C)(C)C#CCC(c1cc(F)ccc1F)N1Cc2c(F)cc(Br)cc2C1=O.
What is the InChIKey of 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
The InChIKey is TVFCOUKRNVNQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3NOSi/c1-28(2,3)8-4-5-20(16-11-14(23)6-7-18(16)24)26-12-17-15(21(26)27)9-13(22)10-19(17)25/h6-7,9-11,20H,5,12H2,1-3H3.
What are the key properties of 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one?
6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one has a molecular weight of 466.37 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 174083622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).