(2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile

C11H13ClFNOSi — CID 22824019

IUPAC(2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile
SMILESC[Si](C)(C)O[C@H](C#N)c1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNOSi/c1-16(2,3)15-10(7-14)11-8(12)5-4-6-9(11)13/h4-6,10H,1-3H3/t10-/m1/s1
InChIKeyJOKJBHYSHIMMAO-SNVBAGLBSA-N
MW257.77 g/mol
LogP3.90
Rot. Bonds3

About (2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile

(2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile (PubChem CID 22824019) has the molecular formula C11H13ClFNOSi and a molecular weight of 257.77 g/mol. Its IUPAC name is (2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile.

Molecular Properties

Compound Name(2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile
PubChem CID22824019
Molecular FormulaC11H13ClFNOSi
Molecular Weight257.77 g/mol
Exact Mass257.04
IUPAC Name(2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile
SMILESC[Si](C)(C)O[C@H](C#N)c1c(F)cccc1Cl
InChIInChI=1S/C11H13ClFNOSi/c1-16(2,3)15-10(7-14)11-8(12)5-4-6-9(11)13/h4-6,10H,1-3H3/t10-/m1/s1
InChIKeyJOKJBHYSHIMMAO-SNVBAGLBSA-N
XLogP3.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.77
LogP ≤ 53.90
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 (2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile?
The IUPAC name of (2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile (CID 22824019) is (2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile.
What is the SMILES notation for (2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile?
The canonical SMILES for (2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile is C[Si](C)(C)O[C@H](C#N)c1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile?
The InChIKey is JOKJBHYSHIMMAO-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13ClFNOSi/c1-16(2,3)15-10(7-14)11-8(12)5-4-6-9(11)13/h4-6,10H,1-3H3/t10-/m1/s1.
What are the key properties of (2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile?
(2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile has a molecular weight of 257.77 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-6-fluorophenyl)-2-trimethylsilyloxyacetonitrile is sourced from PubChem (CID 22824019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).