trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane

C15H17F9O3Si — CID 25261331

IUPACtrimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane
SMILESCO[Si](CCc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)(OC)OC
InChIInChI=1S/C15H17F9O3Si/c1-25-28(26-2,27-3)9-8-10-4-6-11(7-5-10)12(16,17)13(18,19)14(20,21)15(22,23)24/h4-7H,8-9H2,1-3H3
InChIKeyNAGKNIBWZMOEHO-UHFFFAOYSA-N
MW444.37 g/mol
LogP5.03
Rot. Bonds9

About trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane

trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane (PubChem CID 25261331) has the molecular formula C15H17F9O3Si and a molecular weight of 444.37 g/mol. Its IUPAC name is trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane.

Molecular Properties

Compound Nametrimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane
PubChem CID25261331
Molecular FormulaC15H17F9O3Si
Molecular Weight444.37 g/mol
Exact Mass444.08
IUPAC Nametrimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane
SMILESCO[Si](CCc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)(OC)OC
InChIInChI=1S/C15H17F9O3Si/c1-25-28(26-2,27-3)9-8-10-4-6-11(7-5-10)12(16,17)13(18,19)14(20,21)15(22,23)24/h4-7H,8-9H2,1-3H3
InChIKeyNAGKNIBWZMOEHO-UHFFFAOYSA-N
XLogP5.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane?
The IUPAC name of trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane (CID 25261331) is trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane.
What is the SMILES notation for trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane?
The canonical SMILES for trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane is CO[Si](CCc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)(OC)OC.
What is the InChIKey of trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane?
The InChIKey is NAGKNIBWZMOEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F9O3Si/c1-25-28(26-2,27-3)9-8-10-4-6-11(7-5-10)12(16,17)13(18,19)14(20,21)15(22,23)24/h4-7H,8-9H2,1-3H3.
What are the key properties of trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane?
trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane has a molecular weight of 444.37 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethoxy-[2-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)phenyl]ethyl]silane is sourced from PubChem (CID 25261331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).