4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one

C8H9F3O2Si — CID 161416094

IUPAC4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESC[SiH2]OC1(C(F)(F)F)C=CC(=O)C=C1
InChIInChI=1S/C8H9F3O2Si/c1-14-13-7(8(9,10)11)4-2-6(12)3-5-7/h2-5H,14H2,1H3
InChIKeyQPEHEPKWIVPODB-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.13
Rot. Bonds2

About 4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one

4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one (PubChem CID 161416094) has the molecular formula C8H9F3O2Si and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one
PubChem CID161416094
Molecular FormulaC8H9F3O2Si
Molecular Weight222.24 g/mol
Exact Mass222.03
IUPAC Name4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one
SMILESC[SiH2]OC1(C(F)(F)F)C=CC(=O)C=C1
InChIInChI=1S/C8H9F3O2Si/c1-14-13-7(8(9,10)11)4-2-6(12)3-5-7/h2-5H,14H2,1H3
InChIKeyQPEHEPKWIVPODB-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.13
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-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one (CID 161416094) is 4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one is C[SiH2]OC1(C(F)(F)F)C=CC(=O)C=C1.
What is the InChIKey of 4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is QPEHEPKWIVPODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2Si/c1-14-13-7(8(9,10)11)4-2-6(12)3-5-7/h2-5H,14H2,1H3.
What are the key properties of 4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one?
4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 222.24 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsilyloxy-4-(trifluoromethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 161416094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).