tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane

C21H34F4OSSi — CID 68980437

IUPACtert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H](CSCc1ccc(F)cc1)CC(CF)(CF)CF
InChIInChI=1S/C21H34F4OSSi/c1-20(2,3)28(4,5)26-11-18(10-21(14-22,15-23)16-24)13-27-12-17-6-8-19(25)9-7-17/h6-9,18H,10-16H2,1-5H3/t18-/m1/s1
InChIKeyWOQWXIRIXMQLIU-GOSISDBHSA-N
MW438.65 g/mol
LogP6.98
Rot. Bonds12

About tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane

tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane (PubChem CID 68980437) has the molecular formula C21H34F4OSSi and a molecular weight of 438.65 g/mol. Its IUPAC name is tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane
PubChem CID68980437
Molecular FormulaC21H34F4OSSi
Molecular Weight438.65 g/mol
Exact Mass438.20
IUPAC Nametert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H](CSCc1ccc(F)cc1)CC(CF)(CF)CF
InChIInChI=1S/C21H34F4OSSi/c1-20(2,3)28(4,5)26-11-18(10-21(14-22,15-23)16-24)13-27-12-17-6-8-19(25)9-7-17/h6-9,18H,10-16H2,1-5H3/t18-/m1/s1
InChIKeyWOQWXIRIXMQLIU-GOSISDBHSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane (CID 68980437) is tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@H](CSCc1ccc(F)cc1)CC(CF)(CF)CF.
What is the InChIKey of tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane?
The InChIKey is WOQWXIRIXMQLIU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H34F4OSSi/c1-20(2,3)28(4,5)26-11-18(10-21(14-22,15-23)16-24)13-27-12-17-6-8-19(25)9-7-17/h6-9,18H,10-16H2,1-5H3/t18-/m1/s1.
What are the key properties of tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane?
tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane has a molecular weight of 438.65 g/mol, XLogP of 6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-5-fluoro-4,4-bis(fluoromethyl)-2-[(4-fluorophenyl)methylsulfanylmethyl]pentoxy]-dimethylsilane is sourced from PubChem (CID 68980437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).