4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile

C18H26F3NOSi — CID 68852245

IUPAC4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile
SMILESCC(C)[Si](OCc1cc(C(F)(F)F)ccc1C#N)(C(C)C)C(C)C
InChIInChI=1S/C18H26F3NOSi/c1-12(2)24(13(3)4,14(5)6)23-11-16-9-17(18(19,20)21)8-7-15(16)10-22/h7-9,12-14H,11H2,1-6H3
InChIKeySSIHEPNCJNSVOW-UHFFFAOYSA-N
MW357.49 g/mol
LogP6.27
Rot. Bonds6

About 4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile

4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile (PubChem CID 68852245) has the molecular formula C18H26F3NOSi and a molecular weight of 357.49 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile.

Molecular Properties

Compound Name4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile
PubChem CID68852245
Molecular FormulaC18H26F3NOSi
Molecular Weight357.49 g/mol
Exact Mass357.17
IUPAC Name4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile
SMILESCC(C)[Si](OCc1cc(C(F)(F)F)ccc1C#N)(C(C)C)C(C)C
InChIInChI=1S/C18H26F3NOSi/c1-12(2)24(13(3)4,14(5)6)23-11-16-9-17(18(19,20)21)8-7-15(16)10-22/h7-9,12-14H,11H2,1-6H3
InChIKeySSIHEPNCJNSVOW-UHFFFAOYSA-N
XLogP6.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 56.27
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-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile?
The IUPAC name of 4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile (CID 68852245) is 4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile.
What is the SMILES notation for 4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile?
The canonical SMILES for 4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile is CC(C)[Si](OCc1cc(C(F)(F)F)ccc1C#N)(C(C)C)C(C)C.
What is the InChIKey of 4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile?
The InChIKey is SSIHEPNCJNSVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NOSi/c1-12(2)24(13(3)4,14(5)6)23-11-16-9-17(18(19,20)21)8-7-15(16)10-22/h7-9,12-14H,11H2,1-6H3.
What are the key properties of 4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile?
4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile has a molecular weight of 357.49 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2-[tri(propan-2-yl)silyloxymethyl]benzonitrile is sourced from PubChem (CID 68852245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).