triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane

C22H28F8O6Si2 — CID 87683704

IUPACtriethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane
SMILESCCO[Si](OCC)(OCC)c1ccc(C(F)(F)F)cc1.CO[Si](OC)(OC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H19F3O3Si.C9H9F5O3Si/c1-4-17-20(18-5-2,19-6-3)12-9-7-11(8-10-12)13(14,15)16;1-15-18(16-2,17-3)9-7(13)5(11)4(10)6(12)8(9)14/h7-10H,4-6H2,1-3H3;1-3H3
InChIKeyTWYZXNNQADTTHD-UHFFFAOYSA-N
MW596.62 g/mol
LogP4.43
Rot. Bonds11

About triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane

triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane (PubChem CID 87683704) has the molecular formula C22H28F8O6Si2 and a molecular weight of 596.62 g/mol. Its IUPAC name is triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane.

Molecular Properties

Compound Nametriethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane
PubChem CID87683704
Molecular FormulaC22H28F8O6Si2
Molecular Weight596.62 g/mol
Exact Mass596.13
IUPAC Nametriethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane
SMILESCCO[Si](OCC)(OCC)c1ccc(C(F)(F)F)cc1.CO[Si](OC)(OC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H19F3O3Si.C9H9F5O3Si/c1-4-17-20(18-5-2,19-6-3)12-9-7-11(8-10-12)13(14,15)16;1-15-18(16-2,17-3)9-7(13)5(11)4(10)6(12)8(9)14/h7-10H,4-6H2,1-3H3;1-3H3
InChIKeyTWYZXNNQADTTHD-UHFFFAOYSA-N
XLogP4.43
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane?
The IUPAC name of triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane (CID 87683704) is triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane.
What is the SMILES notation for triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane?
The canonical SMILES for triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane is CCO[Si](OCC)(OCC)c1ccc(C(F)(F)F)cc1.CO[Si](OC)(OC)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane?
The InChIKey is TWYZXNNQADTTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O3Si.C9H9F5O3Si/c1-4-17-20(18-5-2,19-6-3)12-9-7-11(8-10-12)13(14,15)16;1-15-18(16-2,17-3)9-7(13)5(11)4(10)6(12)8(9)14/h7-10H,4-6H2,1-3H3;1-3H3.
What are the key properties of triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane?
triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane has a molecular weight of 596.62 g/mol, XLogP of 4.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxy-[4-(trifluoromethyl)phenyl]silane;trimethoxy-(2,3,4,5,6-pentafluorophenyl)silane is sourced from PubChem (CID 87683704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).