N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine

C22H30F3NO2Si — CID 10574400

IUPACN,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine
SMILESCOC(O[Si](C)(C)C)(C(C)N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H30F3NO2Si/c1-18(21(27-2,22(23,24)25)28-29(3,4)5)26(16-19-12-8-6-9-13-19)17-20-14-10-7-11-15-20/h6-15,18H,16-17H2,1-5H3
InChIKeyVIIWYNPOEWQVIS-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.83
Rot. Bonds9

About N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine

N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine (PubChem CID 10574400) has the molecular formula C22H30F3NO2Si and a molecular weight of 425.57 g/mol. Its IUPAC name is N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine.

Molecular Properties

Compound NameN,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine
PubChem CID10574400
Molecular FormulaC22H30F3NO2Si
Molecular Weight425.57 g/mol
Exact Mass425.20
IUPAC NameN,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine
SMILESCOC(O[Si](C)(C)C)(C(C)N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H30F3NO2Si/c1-18(21(27-2,22(23,24)25)28-29(3,4)5)26(16-19-12-8-6-9-13-19)17-20-14-10-7-11-15-20/h6-15,18H,16-17H2,1-5H3
InChIKeyVIIWYNPOEWQVIS-UHFFFAOYSA-N
XLogP5.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine?
The IUPAC name of N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine (CID 10574400) is N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine.
What is the SMILES notation for N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine?
The canonical SMILES for N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine is COC(O[Si](C)(C)C)(C(C)N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine?
The InChIKey is VIIWYNPOEWQVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO2Si/c1-18(21(27-2,22(23,24)25)28-29(3,4)5)26(16-19-12-8-6-9-13-19)17-20-14-10-7-11-15-20/h6-15,18H,16-17H2,1-5H3.
What are the key properties of N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine?
N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine has a molecular weight of 425.57 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4,4,4-trifluoro-3-methoxy-3-trimethylsilyloxybutan-2-amine is sourced from PubChem (CID 10574400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).