(4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol

C26H43BrF6O5Si2 — CID 157255641

IUPAC(4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol
SMILESCC(C)(C)[Si](C)(C)OCC#CC(F)(F)Br.CC(C)(C)[Si](C)(C)OCC#CC(F)(F)CO.OCC#CC(F)(F)CO
InChIInChI=1S/C11H20F2O2Si.C10H17BrF2OSi.C5H6F2O2/c1-10(2,3)16(4,5)15-8-6-7-11(12,13)9-14;1-9(2,3)15(4,5)14-8-6-7-10(11,12)13;6-5(7,4-9)2-1-3-8/h14H,8-9H2,1-5H3;8H2,1-5H3;8-9H,3-4H2
InChIKeyAWVZXGPMUYROIA-UHFFFAOYSA-N
MW685.69 g/mol
LogP6.25
Rot. Bonds6

About (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol

(4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol (PubChem CID 157255641) has the molecular formula C26H43BrF6O5Si2 and a molecular weight of 685.69 g/mol. Its IUPAC name is (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol.

Molecular Properties

Compound Name(4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol
PubChem CID157255641
Molecular FormulaC26H43BrF6O5Si2
Molecular Weight685.69 g/mol
Exact Mass684.17
IUPAC Name(4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol
SMILESCC(C)(C)[Si](C)(C)OCC#CC(F)(F)Br.CC(C)(C)[Si](C)(C)OCC#CC(F)(F)CO.OCC#CC(F)(F)CO
InChIInChI=1S/C11H20F2O2Si.C10H17BrF2OSi.C5H6F2O2/c1-10(2,3)16(4,5)15-8-6-7-11(12,13)9-14;1-9(2,3)15(4,5)14-8-6-7-10(11,12)13;6-5(7,4-9)2-1-3-8/h14H,8-9H2,1-5H3;8H2,1-5H3;8-9H,3-4H2
InChIKeyAWVZXGPMUYROIA-UHFFFAOYSA-N
XLogP6.25
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.69
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol with MolForge

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Related Compounds

(5-bromo-5,5-difluoropent-3-ynoxy)-tert-butyl-dimethylsilane
CID 15222237
tert-butyl-[tert-butyl(dimethyl)silyl]oxy-dimethylsilane;but-2-yne-1,4-diol
CID 86745388
(4S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylhex-5-en-2-yne-1,4-diol
CID 102483527
5-[tert-butyl(dimethyl)silyl]oxypent-3-yn-2-ol
CID 59595119
tert-butyl-(5-chloropent-2-ynoxy)-dimethylsilane
CID 57266578
tert-butyl-[4-(chloromethoxy)but-2-ynoxy]-dimethylsilane
CID 14320967
6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylocta-2,7-diyn-1-ol
CID 10612795
3-(2-bromo-4-chlorophenyl)prop-2-ynoxy-tert-butyl-dimethylsilane
CID 155571683
(2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(trifluoromethyl)pentane-1,4-diol
CID 11833579
tert-butyl-dimethyl-[(E)-7-trimethylsilylhept-4-en-2,6-diynoxy]silane
CID 14377973
tert-butyl-(2,2-difluoropropoxy)-dimethylsilane
CID 123170783
[5-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropent-3-yn-2-yl] methanesulfonate
CID 11187078

Frequently Asked Questions

What is the IUPAC name of (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol?
The IUPAC name of (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol (CID 157255641) is (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol.
What is the SMILES notation for (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol?
The canonical SMILES for (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol is CC(C)(C)[Si](C)(C)OCC#CC(F)(F)Br.CC(C)(C)[Si](C)(C)OCC#CC(F)(F)CO.OCC#CC(F)(F)CO.
What is the InChIKey of (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol?
The InChIKey is AWVZXGPMUYROIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2O2Si.C10H17BrF2OSi.C5H6F2O2/c1-10(2,3)16(4,5)15-8-6-7-11(12,13)9-14;1-9(2,3)15(4,5)14-8-6-7-10(11,12)13;6-5(7,4-9)2-1-3-8/h14H,8-9H2,1-5H3;8H2,1-5H3;8-9H,3-4H2.
What are the key properties of (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol?
(4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol has a molecular weight of 685.69 g/mol, XLogP of 6.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-4,4-difluorobut-2-ynoxy)-tert-butyl-dimethylsilane;5-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropent-3-yn-1-ol;4,4-difluoropent-2-yne-1,5-diol is sourced from PubChem (CID 157255641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).