[2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane

C12H21BrF2O2Si — CID 100955733

IUPAC[2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane
SMILESC=CC(C=C(C)C)OC(O[Si](C)(C)C)C(F)(F)Br
InChIInChI=1S/C12H21BrF2O2Si/c1-7-10(8-9(2)3)16-11(12(13,14)15)17-18(4,5)6/h7-8,10-11H,1H2,2-6H3
InChIKeyVCJBNFKFIHINNO-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.69
Rot. Bonds7

About [2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane

[2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane (PubChem CID 100955733) has the molecular formula C12H21BrF2O2Si and a molecular weight of 343.28 g/mol. Its IUPAC name is [2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane.

Molecular Properties

Compound Name[2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane
PubChem CID100955733
Molecular FormulaC12H21BrF2O2Si
Molecular Weight343.28 g/mol
Exact Mass342.05
IUPAC Name[2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane
SMILESC=CC(C=C(C)C)OC(O[Si](C)(C)C)C(F)(F)Br
InChIInChI=1S/C12H21BrF2O2Si/c1-7-10(8-9(2)3)16-11(12(13,14)15)17-18(4,5)6/h7-8,10-11H,1H2,2-6H3
InChIKeyVCJBNFKFIHINNO-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-Bromo-2,2-difluoro-1-(3-methylbut-2-enoxy)ethoxy]-trimethylsilane
CID 10567471
[2-bromo-2,2-difluoro-1-[(3S)-4,4,5-trifluoro-6-methylhepta-1,5-dien-3-yl]oxyethoxy]-trimethylsilane
CID 12082277
[2-Bromo-2,2-difluoro-1-(4,4,5-trifluoro-6-methylhepta-1,5-dien-3-yl)oxyethoxy]-trimethylsilane
CID 21578651

Frequently Asked Questions

What is the IUPAC name of [2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane?
The IUPAC name of [2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane (CID 100955733) is [2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane.
What is the SMILES notation for [2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane?
The canonical SMILES for [2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane is C=CC(C=C(C)C)OC(O[Si](C)(C)C)C(F)(F)Br.
What is the InChIKey of [2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane?
The InChIKey is VCJBNFKFIHINNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrF2O2Si/c1-7-10(8-9(2)3)16-11(12(13,14)15)17-18(4,5)6/h7-8,10-11H,1H2,2-6H3.
What are the key properties of [2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane?
[2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane has a molecular weight of 343.28 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-2,2-difluoro-1-(5-methylhexa-1,4-dien-3-yloxy)ethoxy]-trimethylsilane is sourced from PubChem (CID 100955733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).