[4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane

C19H18BrF3OSi — CID 137346210

IUPAC[4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC(C#Cc1ccc(Br)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18BrF3OSi/c1-25(2,3)24-18(19(21,22)23,16-7-5-4-6-8-16)14-13-15-9-11-17(20)12-10-15/h4-12H,1-3H3
InChIKeyIXAFUJAFMPATAV-UHFFFAOYSA-N
MW427.34 g/mol
LogP6.11
Rot. Bonds3

About [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane

[4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane (PubChem CID 137346210) has the molecular formula C19H18BrF3OSi and a molecular weight of 427.34 g/mol. Its IUPAC name is [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane
PubChem CID137346210
Molecular FormulaC19H18BrF3OSi
Molecular Weight427.34 g/mol
Exact Mass426.03
IUPAC Name[4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)OC(C#Cc1ccc(Br)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H18BrF3OSi/c1-25(2,3)24-18(19(21,22)23,16-7-5-4-6-8-16)14-13-15-9-11-17(20)12-10-15/h4-12H,1-3H3
InChIKeyIXAFUJAFMPATAV-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-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 [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane?
The IUPAC name of [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane (CID 137346210) is [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane?
The canonical SMILES for [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane is C[Si](C)(C)OC(C#Cc1ccc(Br)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane?
The InChIKey is IXAFUJAFMPATAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3OSi/c1-25(2,3)24-18(19(21,22)23,16-7-5-4-6-8-16)14-13-15-9-11-17(20)12-10-15/h4-12H,1-3H3.
What are the key properties of [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane?
[4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane has a molecular weight of 427.34 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-1,1,1-trifluoro-2-phenylbut-3-yn-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 137346210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).