tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide

C52H73ClF6N2O10Si2 — CID 163913893

IUPACtert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(CCCO[Si](C)(C)C(C)(C)C)oc1Cc1cc2c(cc1CCNC(=O)C(F)(F)F)OCO2.Cc1coc(CCCO[Si](C)(C)C(C)(C)C)c1.O=C(NCCc1cc2c(cc1CCl)OCO2)C(F)(F)F
InChIInChI=1S/C26H36F3NO5Si.C14H26O2Si.C12H11ClF3NO3/c1-17-12-20(8-7-11-34-36(5,6)25(2,3)4)35-21(17)14-19-15-23-22(32-16-33-23)13-18(19)9-10-30-24(31)26(27,28)29;1-12-10-13(15-11-12)8-7-9-16-17(5,6)14(2,3)4;13-5-8-4-10-9(19-6-20-10)3-7(8)1-2-17-11(18)12(14,15)16/h12-13,15H,7-11,14,16H2,1-6H3,(H,30,31);10-11H,7-9H2,1-6H3;3-4H,1-2,5-6H2,(H,17,18)
InChIKeyQUNZONDJBMRAPQ-UHFFFAOYSA-N
MW1091.77 g/mol
LogP13.00
Rot. Bonds19

About tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide

tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 163913893) has the molecular formula C52H73ClF6N2O10Si2 and a molecular weight of 1091.77 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Nametert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID163913893
Molecular FormulaC52H73ClF6N2O10Si2
Molecular Weight1091.77 g/mol
Exact Mass1090.44
IUPAC Nametert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(CCCO[Si](C)(C)C(C)(C)C)oc1Cc1cc2c(cc1CCNC(=O)C(F)(F)F)OCO2.Cc1coc(CCCO[Si](C)(C)C(C)(C)C)c1.O=C(NCCc1cc2c(cc1CCl)OCO2)C(F)(F)F
InChIInChI=1S/C26H36F3NO5Si.C14H26O2Si.C12H11ClF3NO3/c1-17-12-20(8-7-11-34-36(5,6)25(2,3)4)35-21(17)14-19-15-23-22(32-16-33-23)13-18(19)9-10-30-24(31)26(27,28)29;1-12-10-13(15-11-12)8-7-9-16-17(5,6)14(2,3)4;13-5-8-4-10-9(19-6-20-10)3-7(8)1-2-17-11(18)12(14,15)16/h12-13,15H,7-11,14,16H2,1-6H3,(H,30,31);10-11H,7-9H2,1-6H3;3-4H,1-2,5-6H2,(H,17,18)
InChIKeyQUNZONDJBMRAPQ-UHFFFAOYSA-N
XLogP13.00
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.77
LogP ≤ 513.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide (CID 163913893) is tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide is Cc1cc(CCCO[Si](C)(C)C(C)(C)C)oc1Cc1cc2c(cc1CCNC(=O)C(F)(F)F)OCO2.Cc1coc(CCCO[Si](C)(C)C(C)(C)C)c1.O=C(NCCc1cc2c(cc1CCl)OCO2)C(F)(F)F.
What is the InChIKey of tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is QUNZONDJBMRAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3NO5Si.C14H26O2Si.C12H11ClF3NO3/c1-17-12-20(8-7-11-34-36(5,6)25(2,3)4)35-21(17)14-19-15-23-22(32-16-33-23)13-18(19)9-10-30-24(31)26(27,28)29;1-12-10-13(15-11-12)8-7-9-16-17(5,6)14(2,3)4;13-5-8-4-10-9(19-6-20-10)3-7(8)1-2-17-11(18)12(14,15)16/h12-13,15H,7-11,14,16H2,1-6H3,(H,30,31);10-11H,7-9H2,1-6H3;3-4H,1-2,5-6H2,(H,17,18).
What are the key properties of tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide?
tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 1091.77 g/mol, XLogP of 13.00, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[3-(4-methylfuran-2-yl)propoxy]silane;N-[2-[6-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylfuran-2-yl]methyl]-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide;N-[2-[6-(chloromethyl)-1,3-benzodioxol-5-yl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 163913893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).