(3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile

C7H12F3NOSi — CID 125492394

IUPAC(3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile
SMILESC[Si](C)(C)O[C@@H](CC#N)C(F)(F)F
InChIInChI=1S/C7H12F3NOSi/c1-13(2,3)12-6(4-5-11)7(8,9)10/h6H,4H2,1-3H3/t6-/m0/s1
InChIKeyUKMXIRHPJUJMFQ-LURJTMIESA-N
MW211.26 g/mol
LogP2.68
Rot. Bonds3

About (3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile

(3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile (PubChem CID 125492394) has the molecular formula C7H12F3NOSi and a molecular weight of 211.26 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile
PubChem CID125492394
Molecular FormulaC7H12F3NOSi
Molecular Weight211.26 g/mol
Exact Mass211.06
IUPAC Name(3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile
SMILESC[Si](C)(C)O[C@@H](CC#N)C(F)(F)F
InChIInChI=1S/C7H12F3NOSi/c1-13(2,3)12-6(4-5-11)7(8,9)10/h6H,4H2,1-3H3/t6-/m0/s1
InChIKeyUKMXIRHPJUJMFQ-LURJTMIESA-N
XLogP2.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile?
The IUPAC name of (3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile (CID 125492394) is (3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile is C[Si](C)(C)O[C@@H](CC#N)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile?
The InChIKey is UKMXIRHPJUJMFQ-LURJTMIESA-N. The full InChI is InChI=1S/C7H12F3NOSi/c1-13(2,3)12-6(4-5-11)7(8,9)10/h6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile?
(3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile has a molecular weight of 211.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-trimethylsilyloxybutanenitrile is sourced from PubChem (CID 125492394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).