[5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane

C29H35BrFNO2Si — CID 69295019

IUPAC[5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane
SMILESCC1CN(c2c(F)cc(Br)cc2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(C)O1
InChIInChI=1S/C29H35BrFNO2Si/c1-21-18-32(19-22(2)34-21)28-23(16-24(30)17-27(28)31)20-33-35(29(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-17,21-22H,18-20H2,1-5H3
InChIKeyQBWLHVQKKQXGKR-UHFFFAOYSA-N
MW556.59 g/mol
LogP6.28
Rot. Bonds6

About [5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane

[5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane (PubChem CID 69295019) has the molecular formula C29H35BrFNO2Si and a molecular weight of 556.59 g/mol. Its IUPAC name is [5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane
PubChem CID69295019
Molecular FormulaC29H35BrFNO2Si
Molecular Weight556.59 g/mol
Exact Mass555.16
IUPAC Name[5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane
SMILESCC1CN(c2c(F)cc(Br)cc2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(C)O1
InChIInChI=1S/C29H35BrFNO2Si/c1-21-18-32(19-22(2)34-21)28-23(16-24(30)17-27(28)31)20-33-35(29(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-17,21-22H,18-20H2,1-5H3
InChIKeyQBWLHVQKKQXGKR-UHFFFAOYSA-N
XLogP6.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane (CID 69295019) is [5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane is CC1CN(c2c(F)cc(Br)cc2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(C)O1.
What is the InChIKey of [5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is QBWLHVQKKQXGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrFNO2Si/c1-21-18-32(19-22(2)34-21)28-23(16-24(30)17-27(28)31)20-33-35(29(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-17,21-22H,18-20H2,1-5H3.
What are the key properties of [5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane?
[5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 556.59 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 69295019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).