6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one

C22H23F3O2Si — CID 10644927

IUPAC6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one
SMILESCC(C)(C)[Si](OCCC#CC(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23F3O2Si/c1-21(2,3)28(18-12-6-4-7-13-18,19-14-8-5-9-15-19)27-17-11-10-16-20(26)22(23,24)25/h4-9,12-15H,11,17H2,1-3H3
InChIKeyFAYPDYLTJOIFMW-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.09
Rot. Bonds5

About 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one

6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one (PubChem CID 10644927) has the molecular formula C22H23F3O2Si and a molecular weight of 404.50 g/mol. Its IUPAC name is 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one.

Molecular Properties

Compound Name6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one
PubChem CID10644927
Molecular FormulaC22H23F3O2Si
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one
SMILESCC(C)(C)[Si](OCCC#CC(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23F3O2Si/c1-21(2,3)28(18-12-6-4-7-13-18,19-14-8-5-9-15-19)27-17-11-10-16-20(26)22(23,24)25/h4-9,12-15H,11,17H2,1-3H3
InChIKeyFAYPDYLTJOIFMW-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.09
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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one with MolForge

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Related Compounds

methyl 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynoate
CID 10926656
7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-one
CID 24795140
tert-butyl-hex-3-ynoxy-diphenylsilane
CID 10860665
7-[tert-butyl(diphenyl)silyl]oxyhept-4-yn-1-ol
CID 132916775
tert-butyl-[5-[methyl(diphenyl)silyl]oxypent-3-ynoxy]-diphenylsilane
CID 11082053
tert-butyl-but-3-ynoxy-diphenylsilane;but-3-yn-1-ol
CID 160529353
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
tert-butyl-[4-(3-methyloxiran-2-yl)but-3-ynoxy]-diphenylsilane
CID 73192940
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
(3R)-7-[tert-butyl(diphenyl)silyl]oxy-1,1-dimethoxyhept-4-yn-3-ol
CID 24795141
2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoic acid
CID 67253789
6-[tert-butyl(diphenyl)silyl]oxy-1-(2-chloro-3-pyridinyl)hex-2-yn-1-one
CID 153467896

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one?
The IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one (CID 10644927) is 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one.
What is the SMILES notation for 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one?
The canonical SMILES for 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one is CC(C)(C)[Si](OCCC#CC(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one?
The InChIKey is FAYPDYLTJOIFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O2Si/c1-21(2,3)28(18-12-6-4-7-13-18,19-14-8-5-9-15-19)27-17-11-10-16-20(26)22(23,24)25/h4-9,12-15H,11,17H2,1-3H3.
What are the key properties of 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one?
6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one has a molecular weight of 404.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluorohex-3-yn-2-one is sourced from PubChem (CID 10644927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).