N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine

C23H31F2NO2Si — CID 169181672

IUPACN-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine
SMILESCC(C)(C)[Si](OCC(NCC(F)F)C1COC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31F2NO2Si/c1-23(2,3)29(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-17-21(18-15-27-16-18)26-14-22(24)25/h4-13,18,21-22,26H,14-17H2,1-3H3
InChIKeyPYLOXRYFNZITSL-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.43
Rot. Bonds9

About N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine

N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine (PubChem CID 169181672) has the molecular formula C23H31F2NO2Si and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine
PubChem CID169181672
Molecular FormulaC23H31F2NO2Si
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC NameN-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine
SMILESCC(C)(C)[Si](OCC(NCC(F)F)C1COC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31F2NO2Si/c1-23(2,3)29(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-17-21(18-15-27-16-18)26-14-22(24)25/h4-13,18,21-22,26H,14-17H2,1-3H3
InChIKeyPYLOXRYFNZITSL-UHFFFAOYSA-N
XLogP3.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine?
The IUPAC name of N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine (CID 169181672) is N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine is CC(C)(C)[Si](OCC(NCC(F)F)C1COC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine?
The InChIKey is PYLOXRYFNZITSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2NO2Si/c1-23(2,3)29(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-17-21(18-15-27-16-18)26-14-22(24)25/h4-13,18,21-22,26H,14-17H2,1-3H3.
What are the key properties of N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine?
N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine has a molecular weight of 419.59 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(oxetan-3-yl)ethyl]-2,2-difluoroethanamine is sourced from PubChem (CID 169181672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).