tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane

C25H34F2O3Si — CID 175967985

IUPACtert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC(F)(F)CCO[C@@H]1CCCCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34F2O3Si/c1-24(2,3)31(21-12-6-4-7-13-21,22-14-8-5-9-15-22)30-20-25(26,27)17-19-29-23-16-10-11-18-28-23/h4-9,12-15,23H,10-11,16-20H2,1-3H3/t23-/m1/s1
InChIKeyITTCIHFTQHROTR-HSZRJFAPSA-N
MW448.63 g/mol
LogP5.13
Rot. Bonds9

About tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane

tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane (PubChem CID 175967985) has the molecular formula C25H34F2O3Si and a molecular weight of 448.63 g/mol. Its IUPAC name is tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane
PubChem CID175967985
Molecular FormulaC25H34F2O3Si
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Nametert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane
SMILESCC(C)(C)[Si](OCC(F)(F)CCO[C@@H]1CCCCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34F2O3Si/c1-24(2,3)31(21-12-6-4-7-13-21,22-14-8-5-9-15-22)30-20-25(26,27)17-19-29-23-16-10-11-18-28-23/h4-9,12-15,23H,10-11,16-20H2,1-3H3/t23-/m1/s1
InChIKeyITTCIHFTQHROTR-HSZRJFAPSA-N
XLogP5.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.13
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 tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane (CID 175967985) is tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane is CC(C)(C)[Si](OCC(F)(F)CCO[C@@H]1CCCCO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane?
The InChIKey is ITTCIHFTQHROTR-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34F2O3Si/c1-24(2,3)31(21-12-6-4-7-13-21,22-14-8-5-9-15-22)30-20-25(26,27)17-19-29-23-16-10-11-18-28-23/h4-9,12-15,23H,10-11,16-20H2,1-3H3/t23-/m1/s1.
What are the key properties of tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane?
tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane has a molecular weight of 448.63 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2,2-difluoro-4-[(2R)-oxan-2-yl]oxybutoxy]-diphenylsilane is sourced from PubChem (CID 175967985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).