1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol

C22H28BrF3O2Si — CID 140866774

IUPAC1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC(O)(c1cccc(C(F)(F)F)c1)c1ccc(Br)c(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C22H28BrF3O2Si/c1-20(2,3)29(5,6)28-14-15-12-17(10-11-19(15)23)21(4,27)16-8-7-9-18(13-16)22(24,25)26/h7-13,27H,14H2,1-6H3
InChIKeySXEKCIMQJACCIZ-UHFFFAOYSA-N
MW489.45 g/mol
LogP7.25
Rot. Bonds5

About 1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol

1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 140866774) has the molecular formula C22H28BrF3O2Si and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID140866774
Molecular FormulaC22H28BrF3O2Si
Molecular Weight489.45 g/mol
Exact Mass488.10
IUPAC Name1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC(O)(c1cccc(C(F)(F)F)c1)c1ccc(Br)c(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C22H28BrF3O2Si/c1-20(2,3)29(5,6)28-14-15-12-17(10-11-19(15)23)21(4,27)16-8-7-9-18(13-16)22(24,25)26/h7-13,27H,14H2,1-6H3
InChIKeySXEKCIMQJACCIZ-UHFFFAOYSA-N
XLogP7.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 57.25
H-Bond Donors ≤ 51
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 1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 140866774) is 1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol is CC(O)(c1cccc(C(F)(F)F)c1)c1ccc(Br)c(CO[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of 1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is SXEKCIMQJACCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF3O2Si/c1-20(2,3)29(5,6)28-14-15-12-17(10-11-19(15)23)21(4,27)16-8-7-9-18(13-16)22(24,25)26/h7-13,27H,14H2,1-6H3.
What are the key properties of 1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol?
1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 489.45 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 140866774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).