6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile

C16H21BrFNOSi — CID 174109843

IUPAC6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OC1CCc2cc(C#N)c(Br)c(F)c21
InChIInChI=1S/C16H21BrFNOSi/c1-16(2,3)21(4,5)20-12-7-6-10-8-11(9-19)14(17)15(18)13(10)12/h8,12H,6-7H2,1-5H3
InChIKeySYJJRZUXZMRTOP-UHFFFAOYSA-N
MW370.34 g/mol
LogP5.47
Rot. Bonds2

About 6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile

6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 174109843) has the molecular formula C16H21BrFNOSi and a molecular weight of 370.34 g/mol. Its IUPAC name is 6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID174109843
Molecular FormulaC16H21BrFNOSi
Molecular Weight370.34 g/mol
Exact Mass369.06
IUPAC Name6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OC1CCc2cc(C#N)c(Br)c(F)c21
InChIInChI=1S/C16H21BrFNOSi/c1-16(2,3)21(4,5)20-12-7-6-10-8-11(9-19)14(17)15(18)13(10)12/h8,12H,6-7H2,1-5H3
InChIKeySYJJRZUXZMRTOP-UHFFFAOYSA-N
XLogP5.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.34
LogP ≤ 55.47
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

[(1S)-4-bromo-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy-tert-butyl-dimethylsilane
CID 89826025
(5-bromo-6-fluoro-2,3-dihydro-1H-inden-1-yl)oxy-tert-butyl-dimethylsilane
CID 140776237
[(1S)-4-bromo-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy-tert-butyl-dimethylsilane
CID 142378042
5-Bromo-4-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile
CID 150204545
5-Bromo-7-fluoro-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile
CID 151437799
1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 168727906
(5-bromo-7-fluoro-2,3-dihydro-1H-inden-1-yl)oxy-tert-butyl-dimethylsilane
CID 168727918
6-bromo-7-fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 170188906
6-bromo-2,7-difluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 172487204
6-Bromo-2,7-difluoro-1,1-dimethoxy-2,3-dihydroindene-5-carbonitrile
CID 172487252
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile (CID 174109843) is 6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile is CC(C)(C)[Si](C)(C)OC1CCc2cc(C#N)c(Br)c(F)c21.
What is the InChIKey of 6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is SYJJRZUXZMRTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNOSi/c1-16(2,3)21(4,5)20-12-7-6-10-8-11(9-19)14(17)15(18)13(10)12/h8,12H,6-7H2,1-5H3.
What are the key properties of 6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 370.34 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 174109843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).