4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile

C19H29NOSi — CID 134944393

IUPAC4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C19H29NOSi/c1-19(2,3)22(4,5)21-18-9-7-6-8-17(18)16-12-10-15(14-20)11-13-16/h10-13,17-18H,6-9H2,1-5H3/t17-,18+/m0/s1
InChIKeyZDAHPPLTSCZCNC-ZWKOTPCHSA-N
MW315.53 g/mol
LogP5.61
Rot. Bonds3

About 4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile

4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile (PubChem CID 134944393) has the molecular formula C19H29NOSi and a molecular weight of 315.53 g/mol. Its IUPAC name is 4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile
PubChem CID134944393
Molecular FormulaC19H29NOSi
Molecular Weight315.53 g/mol
Exact Mass315.20
IUPAC Name4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C19H29NOSi/c1-19(2,3)22(4,5)21-18-9-7-6-8-17(18)16-12-10-15(14-20)11-13-16/h10-13,17-18H,6-9H2,1-5H3/t17-,18+/m0/s1
InChIKeyZDAHPPLTSCZCNC-ZWKOTPCHSA-N
XLogP5.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.53
LogP ≤ 55.61
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 4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile?
The IUPAC name of 4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile (CID 134944393) is 4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile.
What is the SMILES notation for 4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile?
The canonical SMILES for 4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile is CC(C)(C)[Si](C)(C)O[C@@H]1CCCC[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile?
The InChIKey is ZDAHPPLTSCZCNC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H29NOSi/c1-19(2,3)22(4,5)21-18-9-7-6-8-17(18)16-12-10-15(14-20)11-13-16/h10-13,17-18H,6-9H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of 4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile?
4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile has a molecular weight of 315.53 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]benzonitrile is sourced from PubChem (CID 134944393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).