3-tribromosilylpropyl 2,2,2-trifluoroacetate

C5H6Br3F3O2Si — CID 87294276

IUPAC3-tribromosilylpropyl 2,2,2-trifluoroacetate
SMILESO=C(OCCC[Si](Br)(Br)Br)C(F)(F)F
InChIInChI=1S/C5H6Br3F3O2Si/c6-14(7,8)3-1-2-13-4(12)5(9,10)11/h1-3H2
InChIKeyRGAKRWQIVOPUGG-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.61
Rot. Bonds4

About 3-tribromosilylpropyl 2,2,2-trifluoroacetate

3-tribromosilylpropyl 2,2,2-trifluoroacetate (PubChem CID 87294276) has the molecular formula C5H6Br3F3O2Si and a molecular weight of 422.89 g/mol. Its IUPAC name is 3-tribromosilylpropyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-tribromosilylpropyl 2,2,2-trifluoroacetate
PubChem CID87294276
Molecular FormulaC5H6Br3F3O2Si
Molecular Weight422.89 g/mol
Exact Mass419.76
IUPAC Name3-tribromosilylpropyl 2,2,2-trifluoroacetate
SMILESO=C(OCCC[Si](Br)(Br)Br)C(F)(F)F
InChIInChI=1S/C5H6Br3F3O2Si/c6-14(7,8)3-1-2-13-4(12)5(9,10)11/h1-3H2
InChIKeyRGAKRWQIVOPUGG-UHFFFAOYSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.61
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'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

3-[bromo(dimethoxy)silyl]propyl 2,2,2-trifluoroacetate
CID 87294168
4-[4-(2,2,2-trifluoroacetyl)oxybutoxy]butyl 2,2,2-trifluoroacetate
CID 91692720
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
2-hydroxyethyl 2,2,2-trifluoroacetate;silver
CID 174706252
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
[(5R)-5-aminohexyl] 2,2,2-trifluoroacetate
CID 88924333
[(E)-hex-4-enyl] 2,2,2-trifluoroacetate
CID 91694359
[(Z)-dec-4-enyl] 2,2,2-trifluoroacetate
CID 91691240
3-(3-methylbutylamino)propyl 2,2,2-trifluoroacetate
CID 82531989

Frequently Asked Questions

What is the IUPAC name of 3-tribromosilylpropyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-tribromosilylpropyl 2,2,2-trifluoroacetate (CID 87294276) is 3-tribromosilylpropyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-tribromosilylpropyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-tribromosilylpropyl 2,2,2-trifluoroacetate is O=C(OCCC[Si](Br)(Br)Br)C(F)(F)F.
What is the InChIKey of 3-tribromosilylpropyl 2,2,2-trifluoroacetate?
The InChIKey is RGAKRWQIVOPUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br3F3O2Si/c6-14(7,8)3-1-2-13-4(12)5(9,10)11/h1-3H2.
What are the key properties of 3-tribromosilylpropyl 2,2,2-trifluoroacetate?
3-tribromosilylpropyl 2,2,2-trifluoroacetate has a molecular weight of 422.89 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tribromosilylpropyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 87294276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).