tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane

C14H21ClF2N2O4Si — CID 156678336

IUPACtert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC(F)(F)COc1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H21ClF2N2O4Si/c1-13(2,3)24(4,5)23-9-14(16,17)8-22-10-6-7-18-12(15)11(10)19(20)21/h6-7H,8-9H2,1-5H3
InChIKeyGWEXENAPAAUBRU-UHFFFAOYSA-N
MW382.87 g/mol
LogP4.68
Rot. Bonds7

About tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane

tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane (PubChem CID 156678336) has the molecular formula C14H21ClF2N2O4Si and a molecular weight of 382.87 g/mol. Its IUPAC name is tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane
PubChem CID156678336
Molecular FormulaC14H21ClF2N2O4Si
Molecular Weight382.87 g/mol
Exact Mass382.09
IUPAC Nametert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC(F)(F)COc1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H21ClF2N2O4Si/c1-13(2,3)24(4,5)23-9-14(16,17)8-22-10-6-7-18-12(15)11(10)19(20)21/h6-7H,8-9H2,1-5H3
InChIKeyGWEXENAPAAUBRU-UHFFFAOYSA-N
XLogP4.68
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane (CID 156678336) is tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCC(F)(F)COc1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane?
The InChIKey is GWEXENAPAAUBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClF2N2O4Si/c1-13(2,3)24(4,5)23-9-14(16,17)8-22-10-6-7-18-12(15)11(10)19(20)21/h6-7H,8-9H2,1-5H3.
What are the key properties of tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane?
tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane has a molecular weight of 382.87 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(2-chloro-3-nitro-4-pyridinyl)oxy]-2,2-difluoropropoxy]-dimethylsilane is sourced from PubChem (CID 156678336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).