4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile

C16H23Cl2NOSi — CID 18464799

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile
SMILESCC(C)(C)[Si](C)(C)OCCC(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NOSi/c1-16(2,3)21(4,5)20-9-8-13(11-19)12-6-7-14(17)15(18)10-12/h6-7,10,13H,8-9H2,1-5H3
InChIKeyAPSSWINVHRTXJU-UHFFFAOYSA-N
MW344.36 g/mol
LogP6.01
Rot. Bonds5

About 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile

4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile (PubChem CID 18464799) has the molecular formula C16H23Cl2NOSi and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile
PubChem CID18464799
Molecular FormulaC16H23Cl2NOSi
Molecular Weight344.36 g/mol
Exact Mass343.09
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile
SMILESCC(C)(C)[Si](C)(C)OCCC(C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NOSi/c1-16(2,3)21(4,5)20-9-8-13(11-19)12-6-7-14(17)15(18)10-12/h6-7,10,13H,8-9H2,1-5H3
InChIKeyAPSSWINVHRTXJU-UHFFFAOYSA-N
XLogP6.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 56.01
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

(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)-2-trimethylsilyloxybutanenitrile
CID 10410565
3-(3,4-Dichlorophenyl)-3-butenol t-butyldimethylsilyl ether
CID 10871263
2,3-Dichlorobenzyl alcohol, (3-cyanopropyl)dimethylsilyl ether
CID 91737120
tert-butyl-[(4R)-4-(3,4-dichlorophenyl)-4-phenylbutoxy]-dimethylsilane
CID 134901194
2-(3,4-dichlorophenyl)-3-[(2S)-oxiran-2-yl]propanenitrile
CID 134963434
1-(3,4-Dichlorophenyl)-4-trimethylsilyloxycyclohex-3-ene-1-carbonitrile
CID 21593241
2-(3,4-Dichlorophenyl)-2-trimethylsilyloxypropanedinitrile
CID 13180057
2-(3,4-Dichloro-phenyl)-5-(tetrahydro-pyran-4-yloxy)-pentanenitrile
CID 15887651
4-[Tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)butanenitrile
CID 18354490
(3,4-Dichlorophenyl)-trimethylsilanyloxy-acetonitrile
CID 18463541
Ethyl 4-cyano-4-(3,4-dichlorophenyl)-6-(t-butyldimethylsilyloxy)hexanoate
CID 18464536
3-[[Tert-butyl(dimethyl)silyl]oxymethyl]-4-(3,4-dichlorophenyl)butan-2-ol
CID 19073644

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile (CID 18464799) is 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile is CC(C)(C)[Si](C)(C)OCCC(C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile?
The InChIKey is APSSWINVHRTXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NOSi/c1-16(2,3)21(4,5)20-9-8-13(11-19)12-6-7-14(17)15(18)10-12/h6-7,10,13H,8-9H2,1-5H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile?
4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile has a molecular weight of 344.36 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butanenitrile is sourced from PubChem (CID 18464799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).