tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane

C25H33F3N2O2Si — CID 102029992

IUPACtert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane
SMILESCC1(C)C([Si](C)(C)C(C)(C)C)CC(c2ccccc2[N+](=O)[O-])N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H33F3N2O2Si/c1-23(2,3)33(6,7)22-16-21(19-10-8-9-11-20(19)30(31)32)29(24(22,4)5)18-14-12-17(13-15-18)25(26,27)28/h8-15,21-22H,16H2,1-7H3
InChIKeyCCZWRJCUKIOWCN-UHFFFAOYSA-N
MW478.63 g/mol
LogP8.22
Rot. Bonds4

About tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane

tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane (PubChem CID 102029992) has the molecular formula C25H33F3N2O2Si and a molecular weight of 478.63 g/mol. Its IUPAC name is tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane
PubChem CID102029992
Molecular FormulaC25H33F3N2O2Si
Molecular Weight478.63 g/mol
Exact Mass478.23
IUPAC Nametert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane
SMILESCC1(C)C([Si](C)(C)C(C)(C)C)CC(c2ccccc2[N+](=O)[O-])N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H33F3N2O2Si/c1-23(2,3)33(6,7)22-16-21(19-10-8-9-11-20(19)30(31)32)29(24(22,4)5)18-14-12-17(13-15-18)25(26,27)28/h8-15,21-22H,16H2,1-7H3
InChIKeyCCZWRJCUKIOWCN-UHFFFAOYSA-N
XLogP8.22
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane?
The IUPAC name of tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane (CID 102029992) is tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane?
The canonical SMILES for tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane is CC1(C)C([Si](C)(C)C(C)(C)C)CC(c2ccccc2[N+](=O)[O-])N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane?
The InChIKey is CCZWRJCUKIOWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O2Si/c1-23(2,3)33(6,7)22-16-21(19-10-8-9-11-20(19)30(31)32)29(24(22,4)5)18-14-12-17(13-15-18)25(26,27)28/h8-15,21-22H,16H2,1-7H3.
What are the key properties of tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane?
tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane has a molecular weight of 478.63 g/mol, XLogP of 8.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2,2-dimethyl-5-(2-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-dimethylsilane is sourced from PubChem (CID 102029992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).