[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane

C17H26F3NOSi — CID 102014998

IUPAC[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C17H26F3NOSi/c1-16(2,3)23(4,5)22-12-14-15(17(18,19)20)21(14)11-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15+,21?/m1/s1
InChIKeyHQOVLMXATXNEBS-OIYBAANXSA-N
MW345.48 g/mol
LogP4.82
Rot. Bonds5

About [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane

[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 102014998) has the molecular formula C17H26F3NOSi and a molecular weight of 345.48 g/mol. Its IUPAC name is [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID102014998
Molecular FormulaC17H26F3NOSi
Molecular Weight345.48 g/mol
Exact Mass345.17
IUPAC Name[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C17H26F3NOSi/c1-16(2,3)23(4,5)22-12-14-15(17(18,19)20)21(14)11-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15+,21?/m1/s1
InChIKeyHQOVLMXATXNEBS-OIYBAANXSA-N
XLogP4.82
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane (CID 102014998) is [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is HQOVLMXATXNEBS-OIYBAANXSA-N. The full InChI is InChI=1S/C17H26F3NOSi/c1-16(2,3)23(4,5)22-12-14-15(17(18,19)20)21(14)11-13-9-7-6-8-10-13/h6-10,14-15H,11-12H2,1-5H3/t14-,15+,21?/m1/s1.
What are the key properties of [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane?
[(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 345.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-benzyl-3-(trifluoromethyl)aziridin-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 102014998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).