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

C21H26BrF3O2Si — CID 91699829

IUPAC(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane
SMILESCCCCCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26BrF3O2Si/c1-2-3-4-11-16-26-28(18-12-7-5-8-13-18,19-14-9-6-10-15-19)27-20(17-22)21(23,24)25/h5-10,12-15,20H,2-4,11,16-17H2,1H3
InChIKeyVRVTYLZGKQAEGQ-UHFFFAOYSA-N
MW475.42 g/mol
LogP5.18
Rot. Bonds11

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

(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane (PubChem CID 91699829) 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-hexoxy-diphenylsilane.

Molecular Properties

Compound Name(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane
PubChem CID91699829
Molecular FormulaC21H26BrF3O2Si
Molecular Weight475.42 g/mol
Exact Mass474.08
IUPAC Name(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane
SMILESCCCCCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26BrF3O2Si/c1-2-3-4-11-16-26-28(18-12-7-5-8-13-18,19-14-9-6-10-15-19)27-20(17-22)21(23,24)25/h5-10,12-15,20H,2-4,11,16-17H2,1H3
InChIKeyVRVTYLZGKQAEGQ-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane?
The IUPAC name of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane (CID 91699829) is (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane.
What is the SMILES notation for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane?
The canonical SMILES for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane is CCCCCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane?
The InChIKey is VRVTYLZGKQAEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrF3O2Si/c1-2-3-4-11-16-26-28(18-12-7-5-8-13-18,19-14-9-6-10-15-19)27-20(17-22)21(23,24)25/h5-10,12-15,20H,2-4,11,16-17H2,1H3.
What are the key properties of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane?
(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-hexoxy-diphenylsilane has a molecular weight of 475.42 g/mol, XLogP of 5.18, 11 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-hexoxy-diphenylsilane is sourced from PubChem (CID 91699829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).