[(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane

C22H28FN3OSi — CID 123446689

IUPAC[(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@H](N=[N+]=[N-])[C@@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28FN3OSi/c1-22(2,3)28(18-10-6-4-7-11-18,19-12-8-5-9-13-19)27-17-14-15-21(25-26-24)20(23)16-17/h4-13,17,20-21H,14-16H2,1-3H3/t17-,20+,21+/m1/s1
InChIKeyJCSGATADXITGFN-QMMLZNLJSA-N
MW397.57 g/mol
LogP5.13
Rot. Bonds5

About [(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane

[(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane (PubChem CID 123446689) has the molecular formula C22H28FN3OSi and a molecular weight of 397.57 g/mol. Its IUPAC name is [(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane
PubChem CID123446689
Molecular FormulaC22H28FN3OSi
Molecular Weight397.57 g/mol
Exact Mass397.20
IUPAC Name[(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@H](N=[N+]=[N-])[C@@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28FN3OSi/c1-22(2,3)28(18-10-6-4-7-11-18,19-12-8-5-9-13-19)27-17-14-15-21(25-26-24)20(23)16-17/h4-13,17,20-21H,14-16H2,1-3H3/t17-,20+,21+/m1/s1
InChIKeyJCSGATADXITGFN-QMMLZNLJSA-N
XLogP5.13
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane (CID 123446689) is [(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](O[C@@H]1CC[C@H](N=[N+]=[N-])[C@@H](F)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane?
The InChIKey is JCSGATADXITGFN-QMMLZNLJSA-N. The full InChI is InChI=1S/C22H28FN3OSi/c1-22(2,3)28(18-10-6-4-7-11-18,19-12-8-5-9-13-19)27-17-14-15-21(25-26-24)20(23)16-17/h4-13,17,20-21H,14-16H2,1-3H3/t17-,20+,21+/m1/s1.
What are the key properties of [(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane?
[(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane has a molecular weight of 397.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S)-4-azido-3-fluorocyclohexyl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 123446689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).