[diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate

C18H20F6O6Si — CID 90173511

IUPAC[diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate
SMILESCC(=O)O[Si](CCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC(C)=O)OC(C)=O
InChIInChI=1S/C18H20F6O6Si/c1-11(25)28-31(29-12(2)26,30-13(3)27)7-5-4-6-14-8-15(17(19,20)21)10-16(9-14)18(22,23)24/h8-10H,4-7H2,1-3H3
InChIKeyPMIOWLVHUBGNIF-UHFFFAOYSA-N
MW474.43 g/mol
LogP4.68
Rot. Bonds8

About [diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate

[diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate (PubChem CID 90173511) has the molecular formula C18H20F6O6Si and a molecular weight of 474.43 g/mol. Its IUPAC name is [diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate.

Molecular Properties

Compound Name[diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate
PubChem CID90173511
Molecular FormulaC18H20F6O6Si
Molecular Weight474.43 g/mol
Exact Mass474.09
IUPAC Name[diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate
SMILESCC(=O)O[Si](CCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC(C)=O)OC(C)=O
InChIInChI=1S/C18H20F6O6Si/c1-11(25)28-31(29-12(2)26,30-13(3)27)7-5-4-6-14-8-15(17(19,20)21)10-16(9-14)18(22,23)24/h8-10H,4-7H2,1-3H3
InChIKeyPMIOWLVHUBGNIF-UHFFFAOYSA-N
XLogP4.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[diacetyloxy-[5-(3,5-difluorophenyl)pentyl]silyl] acetate
CID 90173628
4-[3,5-bis(trifluoromethyl)phenyl]butyl-diethoxy-methoxysilane
CID 90171444
5-[3,5-bis(trifluoromethyl)phenyl]pentyl-dimethoxy-methylsilane
CID 90175393
6-[3,5-bis(trifluoromethyl)phenyl]hexyl-ethoxy-dimethylsilane
CID 90174980
3-[3,5-bis(trifluoromethyl)phenyl]propyl-dimethoxy-methylsilane
CID 90172351
2-[3,5-bis(trifluoromethyl)phenyl]ethyl-tripropoxysilane
CID 90171216
2-[3,5-bis(trifluoromethyl)phenyl]ethyl-diethyl-methoxysilane
CID 90172147
tripropoxy-[6-[3-(trifluoromethyl)phenyl]hexyl]silane
CID 90174032
[4-(4-fluorophenyl)butyl-di(propanoyloxy)silyl] propanoate
CID 90174752
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717935
[3-butyl-5-(trifluoromethyl)phenyl]methanol
CID 118268639

Frequently Asked Questions

What is the IUPAC name of [diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate?
The IUPAC name of [diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate (CID 90173511) is [diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate.
What is the SMILES notation for [diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate?
The canonical SMILES for [diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate is CC(=O)O[Si](CCCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(OC(C)=O)OC(C)=O.
What is the InChIKey of [diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate?
The InChIKey is PMIOWLVHUBGNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O6Si/c1-11(25)28-31(29-12(2)26,30-13(3)27)7-5-4-6-14-8-15(17(19,20)21)10-16(9-14)18(22,23)24/h8-10H,4-7H2,1-3H3.
What are the key properties of [diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate?
[diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate has a molecular weight of 474.43 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [diacetyloxy-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]silyl] acetate is sourced from PubChem (CID 90173511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).