[dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate

C15H21F3O2Si — CID 91710344

IUPAC[dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate
SMILESCCC(C(=O)O[Si](C)(C)CCC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H21F3O2Si/c1-4-13(12-8-6-5-7-9-12)14(19)20-21(2,3)11-10-15(16,17)18/h5-9,13H,4,10-11H2,1-3H3
InChIKeyXRJNFNCFWQMMJZ-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.88
Rot. Bonds6

About [dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate

[dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate (PubChem CID 91710344) has the molecular formula C15H21F3O2Si and a molecular weight of 318.41 g/mol. Its IUPAC name is [dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate
PubChem CID91710344
Molecular FormulaC15H21F3O2Si
Molecular Weight318.41 g/mol
Exact Mass318.13
IUPAC Name[dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate
SMILESCCC(C(=O)O[Si](C)(C)CCC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H21F3O2Si/c1-4-13(12-8-6-5-7-9-12)14(19)20-21(2,3)11-10-15(16,17)18/h5-9,13H,4,10-11H2,1-3H3
InChIKeyXRJNFNCFWQMMJZ-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.88
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 [dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate?
The IUPAC name of [dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate (CID 91710344) is [dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate.
What is the SMILES notation for [dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate?
The canonical SMILES for [dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate is CCC(C(=O)O[Si](C)(C)CCC(F)(F)F)c1ccccc1.
What is the InChIKey of [dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate?
The InChIKey is XRJNFNCFWQMMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O2Si/c1-4-13(12-8-6-5-7-9-12)14(19)20-21(2,3)11-10-15(16,17)18/h5-9,13H,4,10-11H2,1-3H3.
What are the key properties of [dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate?
[dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate has a molecular weight of 318.41 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(3,3,3-trifluoropropyl)silyl] 2-phenylbutanoate is sourced from PubChem (CID 91710344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).