[2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane

C12H12BrF7OSi — CID 157046257

IUPAC[2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC(c1ccc(Br)c(F)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12BrF7OSi/c1-22(2,3)21-10(11(15,16)17,12(18,19)20)7-4-5-8(13)9(14)6-7/h4-6H,1-3H3
InChIKeyDSQVTSUGVIEPDB-UHFFFAOYSA-N
MW413.20 g/mol
LogP5.76
Rot. Bonds3

About [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane

[2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane (PubChem CID 157046257) has the molecular formula C12H12BrF7OSi and a molecular weight of 413.20 g/mol. Its IUPAC name is [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane
PubChem CID157046257
Molecular FormulaC12H12BrF7OSi
Molecular Weight413.20 g/mol
Exact Mass411.97
IUPAC Name[2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC(c1ccc(Br)c(F)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12BrF7OSi/c1-22(2,3)21-10(11(15,16)17,12(18,19)20)7-4-5-8(13)9(14)6-7/h4-6H,1-3H3
InChIKeyDSQVTSUGVIEPDB-UHFFFAOYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.20
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane?
The IUPAC name of [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane (CID 157046257) is [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane?
The canonical SMILES for [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane is C[Si](C)(C)OC(c1ccc(Br)c(F)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane?
The InChIKey is DSQVTSUGVIEPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF7OSi/c1-22(2,3)21-10(11(15,16)17,12(18,19)20)7-4-5-8(13)9(14)6-7/h4-6H,1-3H3.
What are the key properties of [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane?
[2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane has a molecular weight of 413.20 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 157046257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).