2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile

C18H17BrF3NOSi — CID 140866772

IUPAC2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile
SMILESC[Si](C)(C)OC(C#N)(c1ccc(Br)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17BrF3NOSi/c1-25(2,3)24-17(12-23,13-7-9-16(19)10-8-13)14-5-4-6-15(11-14)18(20,21)22/h4-11H,1-3H3
InChIKeyVUGBVWXLSHPBFD-UHFFFAOYSA-N
MW428.32 g/mol
LogP6.09
Rot. Bonds4

About 2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile

2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile (PubChem CID 140866772) has the molecular formula C18H17BrF3NOSi and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile
PubChem CID140866772
Molecular FormulaC18H17BrF3NOSi
Molecular Weight428.32 g/mol
Exact Mass427.02
IUPAC Name2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile
SMILESC[Si](C)(C)OC(C#N)(c1ccc(Br)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17BrF3NOSi/c1-25(2,3)24-17(12-23,13-7-9-16(19)10-8-13)14-5-4-6-15(11-14)18(20,21)22/h4-11H,1-3H3
InChIKeyVUGBVWXLSHPBFD-UHFFFAOYSA-N
XLogP6.09
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Bromophenyl)-1,1,1-trifluoropropan-2-yl]oxy-trimethylsilane
CID 71211635
1-(4-Bromophenyl)-4,4,4-trifluoro-3-phenyl-3-(trimethylsilyloxy)but-1-yne
CID 137346210
3-(2-Bromophenyl)-4,4,4-trifluoro-1-phenyl-3-(trimethylsilyloxy)but-1-yne
CID 137346218
[2-(4-Bromophenyl)-3,3,4,4,4-pentafluorobutan-2-yl]oxy-trimethylsilane
CID 166444052
2-(4-Bromophenyl)-2-trimethylsilyloxypropanenitrile
CID 19424686
[1-(4-Bromophenyl)-2,2,2-trifluoro-1-phenylethoxy]-trimethylsilane
CID 16083369
2-(4-Bromo-2-fluorophenyl)-2-trimethylsilyloxyacetonitrile
CID 62552456
[2-(4-Bromophenyl)-1,1,1-trifluoropentan-2-yl]oxy-trimethylsilane
CID 140747352
[1-(4-Bromophenyl)-2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethoxy]-trimethylsilane
CID 140866745
3-(4-Bromophenyl)-5-[dimethyl(phenyl)silyl]-1,1,1,2,2-pentafluoropentan-3-ol
CID 150964998
[2-(4-Bromo-3-fluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane
CID 157046257
2,2-Bis(4-fluorophenyl)-2-trimethylsilyloxyacetonitrile
CID 169186371

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile?
The IUPAC name of 2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile (CID 140866772) is 2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile.
What is the SMILES notation for 2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile?
The canonical SMILES for 2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile is C[Si](C)(C)OC(C#N)(c1ccc(Br)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile?
The InChIKey is VUGBVWXLSHPBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NOSi/c1-25(2,3)24-17(12-23,13-7-9-16(19)10-8-13)14-5-4-6-15(11-14)18(20,21)22/h4-11H,1-3H3.
What are the key properties of 2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile?
2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile has a molecular weight of 428.32 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-2-trimethylsilyloxyacetonitrile is sourced from PubChem (CID 140866772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).