[2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane

C30H36F4O2Si — CID 91732703

IUPAC[2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane
SMILESCCCCCCCCCCCO[Si](Oc1cccc(C(F)(F)F)c1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36F4O2Si/c1-2-3-4-5-6-7-8-9-16-24-35-37(25-18-12-10-13-19-25,26-20-14-11-15-21-26)36-28-23-17-22-27(29(28)31)30(32,33)34/h10-15,17-23H,2-9,16,24H2,1H3
InChIKeyJLIBIYAJKKVSSC-UHFFFAOYSA-N
MW532.69 g/mol
LogP8.03
Rot. Bonds15

About [2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane

[2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane (PubChem CID 91732703) has the molecular formula C30H36F4O2Si and a molecular weight of 532.69 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane
PubChem CID91732703
Molecular FormulaC30H36F4O2Si
Molecular Weight532.69 g/mol
Exact Mass532.24
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane
SMILESCCCCCCCCCCCO[Si](Oc1cccc(C(F)(F)F)c1F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H36F4O2Si/c1-2-3-4-5-6-7-8-9-16-24-35-37(25-18-12-10-13-19-25,26-20-14-11-15-21-26)36-28-23-17-22-27(29(28)31)30(32,33)34/h10-15,17-23H,2-9,16,24H2,1H3
InChIKeyJLIBIYAJKKVSSC-UHFFFAOYSA-N
XLogP8.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane (CID 91732703) is [2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane is CCCCCCCCCCCO[Si](Oc1cccc(C(F)(F)F)c1F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane?
The InChIKey is JLIBIYAJKKVSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4O2Si/c1-2-3-4-5-6-7-8-9-16-24-35-37(25-18-12-10-13-19-25,26-20-14-11-15-21-26)36-28-23-17-22-27(29(28)31)30(32,33)34/h10-15,17-23H,2-9,16,24H2,1H3.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane?
[2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane has a molecular weight of 532.69 g/mol, XLogP of 8.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenoxy]-diphenyl-undecoxysilane is sourced from PubChem (CID 91732703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).