1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol

C22H31F2NO2Si — CID 169181345

IUPAC1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol
SMILESCC(C)(C)[Si](OCC(O)CCNCC(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H31F2NO2Si/c1-22(2,3)28(19-10-6-4-7-11-19,20-12-8-5-9-13-20)27-17-18(26)14-15-25-16-21(23)24/h4-13,18,21,25-26H,14-17H2,1-3H3
InChIKeySSKZTTLJHSKGGV-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.17
Rot. Bonds10

About 1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol

1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol (PubChem CID 169181345) has the molecular formula C22H31F2NO2Si and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol.

Molecular Properties

Compound Name1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol
PubChem CID169181345
Molecular FormulaC22H31F2NO2Si
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC Name1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol
SMILESCC(C)(C)[Si](OCC(O)CCNCC(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H31F2NO2Si/c1-22(2,3)28(19-10-6-4-7-11-19,20-12-8-5-9-13-20)27-17-18(26)14-15-25-16-21(23)24/h4-13,18,21,25-26H,14-17H2,1-3H3
InChIKeySSKZTTLJHSKGGV-UHFFFAOYSA-N
XLogP3.17
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol?
The IUPAC name of 1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol (CID 169181345) is 1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol.
What is the SMILES notation for 1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol?
The canonical SMILES for 1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol is CC(C)(C)[Si](OCC(O)CCNCC(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol?
The InChIKey is SSKZTTLJHSKGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2NO2Si/c1-22(2,3)28(19-10-6-4-7-11-19,20-12-8-5-9-13-20)27-17-18(26)14-15-25-16-21(23)24/h4-13,18,21,25-26H,14-17H2,1-3H3.
What are the key properties of 1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol?
1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol has a molecular weight of 407.58 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(diphenyl)silyl]oxy-4-(2,2-difluoroethylamino)butan-2-ol is sourced from PubChem (CID 169181345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).