(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane

C21H26BrF3O2Si — CID 91698288

IUPAC(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane
SMILESCC(C)CCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26BrF3O2Si/c1-17(2)10-9-15-26-28(18-11-5-3-6-12-18,19-13-7-4-8-14-19)27-20(16-22)21(23,24)25/h3-8,11-14,17,20H,9-10,15-16H2,1-2H3
InChIKeyHRCJPVXBDUTGGB-UHFFFAOYSA-N
MW475.42 g/mol
LogP5.04
Rot. Bonds10

About (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane

(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane (PubChem CID 91698288) has the molecular formula C21H26BrF3O2Si and a molecular weight of 475.42 g/mol. Its IUPAC name is (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane.

Molecular Properties

Compound Name(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane
PubChem CID91698288
Molecular FormulaC21H26BrF3O2Si
Molecular Weight475.42 g/mol
Exact Mass474.08
IUPAC Name(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane
SMILESCC(C)CCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26BrF3O2Si/c1-17(2)10-9-15-26-28(18-11-5-3-6-12-18,19-13-7-4-8-14-19)27-20(16-22)21(23,24)25/h3-8,11-14,17,20H,9-10,15-16H2,1-2H3
InChIKeyHRCJPVXBDUTGGB-UHFFFAOYSA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl-(4,4-difluoro-2-methylbutoxy)-diphenylsilane
CID 176438012
Silane, [(5-bromopentyl)oxy](1,1-dimethylethyl)diphenyl-
CID 10408998
Silane, diphenyl(2,2,3,4,4,4-hexafluorobutoxy)isohexyloxy-
CID 91698383
Silane, diphenylpentyloxy(1,1,1-trifluoro-3-bromoprop-2-yloxy)-
CID 91699427
Silane, diphenylheptyloxy(1,1,1-trifluoro-3-bromoprop-2-yloxy)-
CID 91699488
Silane, diphenyldi(1,1,1-trifluoro-3-bromoprop-2-yloxy)-
CID 91699655
Silane, diphenylhexyloxy(1,1,1-trifluoro-3-bromoprop-2-yloxy)-
CID 91699829
Silane, diphenylundecyloxy(1,1,1-trifluoro-3-bromoprop-2-yloxy)-
CID 91699830
Silane, diphenylethoxy(1,1,1-trifluoroprop-2-yloxy)-
CID 91703876
Silane, diphenyl(2-fluoroethoxy)isohexyloxy-
CID 91717509
Silane, diphenylbutoxy(1,1,1-trifluoroprop-2-yloxy)-
CID 91717510
Silane, diphenyldi(1,1,1-trifluoroprop-2-yloxy)-
CID 91718002

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane?
The IUPAC name of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane (CID 91698288) is (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane.
What is the SMILES notation for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane?
The canonical SMILES for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane is CC(C)CCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane?
The InChIKey is HRCJPVXBDUTGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrF3O2Si/c1-17(2)10-9-15-26-28(18-11-5-3-6-12-18,19-13-7-4-8-14-19)27-20(16-22)21(23,24)25/h3-8,11-14,17,20H,9-10,15-16H2,1-2H3.
What are the key properties of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane?
(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane has a molecular weight of 475.42 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-(4-methylpentoxy)-diphenylsilane is sourced from PubChem (CID 91698288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).