4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane

C17H24F6O3Si — CID 90171444

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane
SMILESCCO[Si](CCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC)OCC
InChIInChI=1S/C17H24F6O3Si/c1-4-25-27(24-3,26-5-2)9-7-6-8-13-10-14(16(18,19)20)12-15(11-13)17(21,22)23/h10-12H,4-9H2,1-3H3
InChIKeyQLPAMLBCWRQDDU-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.71
Rot. Bonds10

About 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane

4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane (PubChem CID 90171444) has the molecular formula C17H24F6O3Si and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane
PubChem CID90171444
Molecular FormulaC17H24F6O3Si
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane
SMILESCCO[Si](CCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC)OCC
InChIInChI=1S/C17H24F6O3Si/c1-4-25-27(24-3,26-5-2)9-7-6-8-13-10-14(16(18,19)20)12-15(11-13)17(21,22)23/h10-12H,4-9H2,1-3H3
InChIKeyQLPAMLBCWRQDDU-UHFFFAOYSA-N
XLogP5.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3,5-bis(trifluoromethyl)phenyl]hexyl-ethoxy-dimethylsilane
CID 90174980
5-[3,5-bis(trifluoromethyl)phenyl]pentyl-dimethoxy-methylsilane
CID 90175393
ethoxy-dimethoxy-[5-(3,4,5-trifluorophenyl)pentyl]silane
CID 90174390
3-[3,5-bis(trifluoromethyl)phenyl]propyl-dimethoxy-methylsilane
CID 90172351
[3,5-bis(trifluoromethyl)phenyl]methyl-triethoxysilane
CID 90170465
[diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate
CID 90173511
ethoxy-dimethoxy-[2-[3-(trifluoromethyl)phenyl]ethyl]silane
CID 90171970
2-[3,5-bis(trifluoromethyl)phenyl]ethyl-diethyl-methoxysilane
CID 90172147
2-[3,5-bis(trifluoromethyl)phenyl]ethyl-tripropoxysilane
CID 90171216
diethoxy-methoxy-(5,5,5-trifluoropentyl)silane
CID 174718643
1-butyl-3-methoxy-5-(trifluoromethyl)benzene
CID 123460618
diethoxy-methoxy-[2-(3,4,5-trifluorophenyl)ethyl]silane
CID 90174295

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane (CID 90171444) is 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane is CCO[Si](CCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC)OCC.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane?
The InChIKey is QLPAMLBCWRQDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O3Si/c1-4-25-27(24-3,26-5-2)9-7-6-8-13-10-14(16(18,19)20)12-15(11-13)17(21,22)23/h10-12H,4-9H2,1-3H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane?
4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane has a molecular weight of 418.45 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane is sourced from PubChem (CID 90171444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).