4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile

C13H16F3NOSi — CID 135005257

IUPAC4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile
SMILESC[Si](C)(C)OC(CC#N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NOSi/c1-19(2,3)18-12(9-10-17,13(14,15)16)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyNSBSYQHKFJGQLS-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.21
Rot. Bonds4

About 4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile

4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile (PubChem CID 135005257) has the molecular formula C13H16F3NOSi and a molecular weight of 287.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile
PubChem CID135005257
Molecular FormulaC13H16F3NOSi
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile
SMILESC[Si](C)(C)OC(CC#N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H16F3NOSi/c1-19(2,3)18-12(9-10-17,13(14,15)16)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyNSBSYQHKFJGQLS-UHFFFAOYSA-N
XLogP4.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.21
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-Phenyl-2-((trimethylsilyl)oxy)acetonitrile
CID 605484
2-[4-[Diethyl(methyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168271253
1,1,1,3,3,3-Hexafluoro-2-(4-triethylsilylphenyl)propan-2-ol
CID 168272454
2-[4-[Dimethyl(prop-2-enyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168282113
2-[4-[Tert-butyl(dimethyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168282164
Methoxyphenyl(trifluoromethyl)acetonitrile
CID 589652
2-[4-[Butyl(dimethyl)silyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 168269668
Silane, trimethyl(2,2,2-trifluoro-1,1-diphenylethoxy)-
CID 11255795
2,2-Difluoro-1-phenyl-1-trimethylsiloxyethene
CID 10889667
1,1-Difluoro-2-(trimethylsiloxy)-2-phenylcyclopropane
CID 53307532
(1,1,1,4,4,4-Hexafluoro-2-methyl-3-phenyl-3-trimethylsilyloxybutan-2-yl)oxy-trimethylsilane
CID 10526738
Trimethyl-[1-[3-(trifluoromethyl)phenyl]ethenoxy]silane
CID 11065180

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile?
The IUPAC name of 4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile (CID 135005257) is 4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile is C[Si](C)(C)OC(CC#N)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile?
The InChIKey is NSBSYQHKFJGQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOSi/c1-19(2,3)18-12(9-10-17,13(14,15)16)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile?
4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile has a molecular weight of 287.36 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-phenyl-3-trimethylsilyloxybutanenitrile is sourced from PubChem (CID 135005257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).