tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane

C13H17ClF4OSi — CID 125115885

IUPACtert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1cc(Cl)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF4OSi/c1-12(2,3)20(4,5)19-8-6-9(13(16,17)18)11(15)10(14)7-8/h6-7H,1-5H3
InChIKeyBWKCPHGCDDNUCY-UHFFFAOYSA-N
MW328.81 g/mol
LogP5.88
Rot. Bonds2

About tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane

tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane (PubChem CID 125115885) has the molecular formula C13H17ClF4OSi and a molecular weight of 328.81 g/mol. Its IUPAC name is tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane
PubChem CID125115885
Molecular FormulaC13H17ClF4OSi
Molecular Weight328.81 g/mol
Exact Mass328.07
IUPAC Nametert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1cc(Cl)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17ClF4OSi/c1-12(2,3)20(4,5)19-8-6-9(13(16,17)18)11(15)10(14)7-8/h6-7H,1-5H3
InChIKeyBWKCPHGCDDNUCY-UHFFFAOYSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.81
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane (CID 125115885) is tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1cc(Cl)c(F)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane?
The InChIKey is BWKCPHGCDDNUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF4OSi/c1-12(2,3)20(4,5)19-8-6-9(13(16,17)18)11(15)10(14)7-8/h6-7H,1-5H3.
What are the key properties of tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane?
tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane has a molecular weight of 328.81 g/mol, XLogP of 5.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-chloro-4-fluoro-5-(trifluoromethyl)phenoxy]-dimethylsilane is sourced from PubChem (CID 125115885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).