4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile

C16H20Cl3NOSi — CID 18612138

IUPAC4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(OCCC[Si](Cl)(Cl)Cl)CC2)cc1
InChIInChI=1S/C16H20Cl3NOSi/c17-22(18,19)11-1-10-21-16-8-6-15(7-9-16)14-4-2-13(12-20)3-5-14/h2-5,15-16H,1,6-11H2
InChIKeyJKZBYFTXVAGQQL-UHFFFAOYSA-N
MW376.79 g/mol
LogP5.65
Rot. Bonds6

About 4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile

4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile (PubChem CID 18612138) has the molecular formula C16H20Cl3NOSi and a molecular weight of 376.79 g/mol. Its IUPAC name is 4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile
PubChem CID18612138
Molecular FormulaC16H20Cl3NOSi
Molecular Weight376.79 g/mol
Exact Mass375.04
IUPAC Name4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile
SMILESN#Cc1ccc(C2CCC(OCCC[Si](Cl)(Cl)Cl)CC2)cc1
InChIInChI=1S/C16H20Cl3NOSi/c17-22(18,19)11-1-10-21-16-8-6-15(7-9-16)14-4-2-13(12-20)3-5-14/h2-5,15-16H,1,6-11H2
InChIKeyJKZBYFTXVAGQQL-UHFFFAOYSA-N
XLogP5.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.79
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-decoxycyclohexyl)phenyl]benzonitrile
CID 21318459
3-[4-(4-butylphenyl)cyclohexyl]oxypropyl-trichlorosilane
CID 18612136
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
4-(6-pentoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzonitrile
CID 139865141
4-[4-(oxiran-2-ylmethoxymethoxy)cyclohexyl]benzonitrile
CID 59790548
tribromo-[3-[4-(4-ethylphenyl)cyclohexyl]oxypropyl]silane
CID 18612118
4-(3-cycloheptyloxypropoxy)benzonitrile
CID 61070271
trichloro-[3-[4-(4-decylcyclohexyl)phenoxy]propyl]silane
CID 57282253
4-[4-(pent-4-enoxymethyl)cyclohexyl]benzonitrile
CID 18651078
[4-(4-cyanophenyl)cyclohexyl] octyl carbonate
CID 22755289
[4-(4-cyanophenyl)cyclohexyl] pentanoate
CID 22755319

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile (CID 18612138) is 4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile is N#Cc1ccc(C2CCC(OCCC[Si](Cl)(Cl)Cl)CC2)cc1.
What is the InChIKey of 4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile?
The InChIKey is JKZBYFTXVAGQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3NOSi/c17-22(18,19)11-1-10-21-16-8-6-15(7-9-16)14-4-2-13(12-20)3-5-14/h2-5,15-16H,1,6-11H2.
What are the key properties of 4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile?
4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile has a molecular weight of 376.79 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-trichlorosilylpropoxy)cyclohexyl]benzonitrile is sourced from PubChem (CID 18612138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).