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

C16H22FNOSi — CID 168727906

IUPAC1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OC1CCc2cc(C#N)cc(F)c21
InChIInChI=1S/C16H22FNOSi/c1-16(2,3)20(4,5)19-14-7-6-12-8-11(10-18)9-13(17)15(12)14/h8-9,14H,6-7H2,1-5H3
InChIKeyWWTMDHGKOJLJPJ-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.71
Rot. Bonds2

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

1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 168727906) has the molecular formula C16H22FNOSi and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID168727906
Molecular FormulaC16H22FNOSi
Molecular Weight291.44 g/mol
Exact Mass291.15
IUPAC Name1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)(C)[Si](C)(C)OC1CCc2cc(C#N)cc(F)c21
InChIInChI=1S/C16H22FNOSi/c1-16(2,3)20(4,5)19-14-7-6-12-8-11(10-18)9-13(17)15(12)14/h8-9,14H,6-7H2,1-5H3
InChIKeyWWTMDHGKOJLJPJ-UHFFFAOYSA-N
XLogP4.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.71
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)-6-(trifluoromethyl)-1-trimethylsilyloxy-2,3-dihydroindene-1-carbonitrile
CID 134968096
(4bR,8aS,9R)-2-fluoro-9-hydroxy-4b,8,8-trimethyl-6,7,8a,9-tetrahydro-5H-fluorene-3-carbonitrile
CID 54760660
tert-butyl-[(S)-4-(1,1-difluoro-2-methoxy-ethyl)-indan-1-yloxy]-dimethyl-silane
CID 67814369
4-(Trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile
CID 68852245
tert-butyl-[[4-(1,1-difluoro-2-methoxyethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-dimethylsilane
CID 77360305
(4bR,9S)-2-fluoro-9-hydroxy-4b,8,8-trimethyl-6,7,8a,9-tetrahydro-5H-fluorene-3-carbonitrile
CID 117899444
tert-butyl-[[(1S)-4-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-dimethylsilane
CID 144390334
7-Fluoro-1-hydroxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 146014177
4-(1-Dimethylsilyloxypentyl)-2-fluorobenzonitrile
CID 154450686
4-Fluoro-1-hydroxy-indane-5-carbonitrile
CID 156851082
5-fluoro-2-[(2-fluoro-1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)methyl]-3-(1-fluoropropyl)benzonitrile
CID 156859163
tert-butyl-dimethyl-[[(1S)-2,2,4-trifluoro-7-methyl-1,3-dihydroinden-1-yl]oxy]silane
CID 157619845

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile (CID 168727906) is 1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 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)cc(F)c21.
What is the InChIKey of 1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is WWTMDHGKOJLJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOSi/c1-16(2,3)20(4,5)19-14-7-6-12-8-11(10-18)9-13(17)15(12)14/h8-9,14H,6-7H2,1-5H3.
What are the key properties of 1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?
1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 291.44 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(dimethyl)silyl]oxy-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 168727906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).