5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile

C13H15BrFNOSi — CID 150204545

IUPAC5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile
SMILESC[Si](C)(C)OC1(C#N)CCc2c1ccc(Br)c2F
InChIInChI=1S/C13H15BrFNOSi/c1-18(2,3)17-13(8-16)7-6-9-10(13)4-5-11(14)12(9)15/h4-5H,6-7H2,1-3H3
InChIKeyFQEXOKULLVBXKA-UHFFFAOYSA-N
MW328.26 g/mol
LogP4.10
Rot. Bonds2

About 5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile

5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile (PubChem CID 150204545) has the molecular formula C13H15BrFNOSi and a molecular weight of 328.26 g/mol. Its IUPAC name is 5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile
PubChem CID150204545
Molecular FormulaC13H15BrFNOSi
Molecular Weight328.26 g/mol
Exact Mass327.01
IUPAC Name5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile
SMILESC[Si](C)(C)OC1(C#N)CCc2c1ccc(Br)c2F
InChIInChI=1S/C13H15BrFNOSi/c1-18(2,3)17-13(8-16)7-6-9-10(13)4-5-11(14)12(9)15/h4-5H,6-7H2,1-3H3
InChIKeyFQEXOKULLVBXKA-UHFFFAOYSA-N
XLogP4.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-6-fluoro-2,3-dihydro-1H-inden-1-yl)oxy-tert-butyl-dimethylsilane
CID 140776237
5-Bromo-7-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile
CID 151437799
(5-Bromo-4-fluoro-1-isocyano-2,3-dihydroinden-1-yl)oxy-trimethylsilane
CID 164706882
5-Bromo-4-fluoro-1-hydroxy-2,3-dihydroindene-1-carbonitrile
CID 167026336
(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)oxy-tert-butyl-dimethylsilane
CID 168727918
6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 172487292
(2R,3R)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-2,7-difluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 172487294
(6-bromo-4-fluoro-2-methyl-2,3-dihydro-1H-inden-1-yl)oxy-tert-butyl-dimethylsilane
CID 172487375
6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 172487406
(6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl)oxy-tert-butyl-dimethylsilane
CID 172487451
6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 174109843
2-(5-Bromo-2-fluorophenyl)-2-trimethylsilyloxypropanenitrile
CID 178948848

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile (CID 150204545) is 5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile is C[Si](C)(C)OC1(C#N)CCc2c1ccc(Br)c2F.
What is the InChIKey of 5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile?
The InChIKey is FQEXOKULLVBXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNOSi/c1-18(2,3)17-13(8-16)7-6-9-10(13)4-5-11(14)12(9)15/h4-5H,6-7H2,1-3H3.
What are the key properties of 5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile?
5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile has a molecular weight of 328.26 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 150204545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).