4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile

C27H29FN2OSi — CID 123921546

IUPAC4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCC(C)(C)[Si](OC1CN(Cc2ccc(C#N)cc2F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29FN2OSi/c1-27(2,3)32(24-10-6-4-7-11-24,25-12-8-5-9-13-25)31-23-19-30(20-23)18-22-15-14-21(17-29)16-26(22)28/h4-16,23H,18-20H2,1-3H3
InChIKeyLWYKWKOQWQJADI-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.46
Rot. Bonds6

About 4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile

4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 123921546) has the molecular formula C27H29FN2OSi and a molecular weight of 444.63 g/mol. Its IUPAC name is 4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID123921546
Molecular FormulaC27H29FN2OSi
Molecular Weight444.63 g/mol
Exact Mass444.20
IUPAC Name4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCC(C)(C)[Si](OC1CN(Cc2ccc(C#N)cc2F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29FN2OSi/c1-27(2,3)32(24-10-6-4-7-11-24,25-12-8-5-9-13-25)31-23-19-30(20-23)18-22-15-14-21(17-29)16-26(22)28/h4-16,23H,18-20H2,1-3H3
InChIKeyLWYKWKOQWQJADI-UHFFFAOYSA-N
XLogP4.46
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-3-fluorobenzonitrile
CID 103577192
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
3-fluoro-4-[[(3S)-3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
CID 100664156
3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile
CID 63373055
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
3-fluoro-4-[[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 155976045
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
4-[[(3S,4R)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 98772775

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile (CID 123921546) is 4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile is CC(C)(C)[Si](OC1CN(Cc2ccc(C#N)cc2F)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is LWYKWKOQWQJADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2OSi/c1-27(2,3)32(24-10-6-4-7-11-24,25-12-8-5-9-13-25)31-23-19-30(20-23)18-22-15-14-21(17-29)16-26(22)28/h4-16,23H,18-20H2,1-3H3.
What are the key properties of 4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile?
4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 444.63 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[tert-butyl(diphenyl)silyl]oxyazetidin-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 123921546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).