[2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane

C13H16BrF5OSi — CID 166444052

IUPAC[2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane
SMILESCC(O[Si](C)(C)C)(c1ccc(Br)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16BrF5OSi/c1-11(20-21(2,3)4,12(15,16)13(17,18)19)9-5-7-10(14)8-6-9/h5-8H,1-4H3
InChIKeyJRMMPUGFACMVFV-UHFFFAOYSA-N
MW391.25 g/mol
LogP5.71
Rot. Bonds4

About [2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane

[2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane (PubChem CID 166444052) has the molecular formula C13H16BrF5OSi and a molecular weight of 391.25 g/mol. Its IUPAC name is [2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane
PubChem CID166444052
Molecular FormulaC13H16BrF5OSi
Molecular Weight391.25 g/mol
Exact Mass390.01
IUPAC Name[2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane
SMILESCC(O[Si](C)(C)C)(c1ccc(Br)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H16BrF5OSi/c1-11(20-21(2,3)4,12(15,16)13(17,18)19)9-5-7-10(14)8-6-9/h5-8H,1-4H3
InChIKeyJRMMPUGFACMVFV-UHFFFAOYSA-N
XLogP5.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.25
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-Bromobenzyloxy)trimethylsilane
CID 598201
2-(4-Bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23233570
2-(4-Bromophenyl)-1,1,1-trifluoropropan-2-ol
CID 58347290
1,1-Difluoro-2-(trimethylsiloxy)-2-phenylcyclopropane
CID 53307532
4-Bromo-2-fluoro-alpha,alpha-dimethylbenzenemethanol
CID 58762195
1-Bromo-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene
CID 137942805
1,1,1-Trifluoro-2-(4-bromophenyl)-2-(trimethylsiloxy)ethane
CID 11427386
(R)-alpha-Methyl-alpha-(trifluoromethyl)-4-bromobenzenemethanol
CID 25129233
((4-Bromo-3-fluorobenzyl)oxy)(tert-butyl)dimethylsilane
CID 57899966
2-(4-Bromophenyl)-4,4,4-trifluorobutan-2-ol
CID 69266671
[2-(4-Bromophenyl)-1,1,1-trifluoropropan-2-yl]oxy-trimethylsilane
CID 71211635
[1-(4-Bromophenyl)-2,2-difluoroethenoxy]-trimethylsilane
CID 85820163

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane?
The IUPAC name of [2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane (CID 166444052) is [2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane?
The canonical SMILES for [2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane is CC(O[Si](C)(C)C)(c1ccc(Br)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of [2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane?
The InChIKey is JRMMPUGFACMVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF5OSi/c1-11(20-21(2,3)4,12(15,16)13(17,18)19)9-5-7-10(14)8-6-9/h5-8H,1-4H3.
What are the key properties of [2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane?
[2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane has a molecular weight of 391.25 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 166444052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).