tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane

C17H26F2N2O4Si — CID 156678425

IUPACtert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane
SMILESC=C(C)c1nccc(OCC(F)(F)CO[Si](C)(C)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C17H26F2N2O4Si/c1-12(2)14-15(21(22)23)13(8-9-20-14)24-10-17(18,19)11-25-26(6,7)16(3,4)5/h8-9H,1,10-11H2,2-7H3
InChIKeyYPTIOMHKDNYXKE-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.06
Rot. Bonds8

About tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane

tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane (PubChem CID 156678425) has the molecular formula C17H26F2N2O4Si and a molecular weight of 388.49 g/mol. Its IUPAC name is tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane
PubChem CID156678425
Molecular FormulaC17H26F2N2O4Si
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Nametert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane
SMILESC=C(C)c1nccc(OCC(F)(F)CO[Si](C)(C)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C17H26F2N2O4Si/c1-12(2)14-15(21(22)23)13(8-9-20-14)24-10-17(18,19)11-25-26(6,7)16(3,4)5/h8-9H,1,10-11H2,2-7H3
InChIKeyYPTIOMHKDNYXKE-UHFFFAOYSA-N
XLogP5.06
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Nitro-2,4-bis(2,2,2-trifluoroethoxy)pyridine
CID 613687
4-methoxy-2-methyl-3-nitroPyridine
CID 12661298
4-Methoxy-2-methyl-5-nitropyridine
CID 73553712
4-[(4-Fluorophenyl)methoxy]-2,3-dimethyl-5-nitropyridine
CID 68701830
Methyl 2-[5-nitro-2-(trifluoromethyl)pyridin-4-yl]oxyacetate
CID 126645382
2-methyl-3-[(E)-3-nitro-2-[(E)-1-(trifluoromethoxy)prop-1-enyl]pent-2-enoxy]pyridine
CID 134548070
4-Ethoxy-3-fluoro-2-methyl-5-nitrosopyridine
CID 143850485
Tert-butyl-[2,2-difluoro-3-[(5-nitro-2-pyridinyl)oxy]propoxy]-dimethylsilane
CID 146968088
4-[3-[Tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropoxy]-2-propan-2-ylpyridin-3-amine
CID 156678329
Tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane
CID 156678336
4-[3-[Tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropoxy]-2-prop-1-en-2-ylpyridin-3-amine
CID 160607392
[4-(2,2-Difluoroethoxy)-3-pyridinyl]-methoxy-oxoazanium
CID 162687357

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane (CID 156678425) is tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane is C=C(C)c1nccc(OCC(F)(F)CO[Si](C)(C)C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane?
The InChIKey is YPTIOMHKDNYXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2O4Si/c1-12(2)14-15(21(22)23)13(8-9-20-14)24-10-17(18,19)11-25-26(6,7)16(3,4)5/h8-9H,1,10-11H2,2-7H3.
What are the key properties of tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane?
tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane has a molecular weight of 388.49 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2,2-difluoro-3-[(3-nitro-2-prop-1-en-2-yl-4-pyridinyl)oxy]propoxy]-dimethylsilane is sourced from PubChem (CID 156678425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).