[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane

C24H24F12NOSi+ — CID 102576854

IUPAC[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
SMILESC[Si](C)(C)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C24H23F12NOSi/c1-39(2,3)38-20(19-5-4-6-37-19,13-7-15(21(25,26)27)11-16(8-13)22(28,29)30)14-9-17(23(31,32)33)12-18(10-14)24(34,35)36/h7-12,19,37H,4-6H2,1-3H3/p+1/t19-/m0/s1
InChIKeyMOHRGTBNEJKFMB-IBGZPJMESA-O
MW598.52 g/mol
LogP7.58
Rot. Bonds5

About [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane

[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane (PubChem CID 102576854) has the molecular formula C24H24F12NOSi+ and a molecular weight of 598.52 g/mol. Its IUPAC name is [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane.

Molecular Properties

Compound Name[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
PubChem CID102576854
Molecular FormulaC24H24F12NOSi+
Molecular Weight598.52 g/mol
Exact Mass598.14
IUPAC Name[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
SMILESC[Si](C)(C)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C24H23F12NOSi/c1-39(2,3)38-20(19-5-4-6-37-19,13-7-15(21(25,26)27)11-16(8-13)22(28,29)30)14-9-17(23(31,32)33)12-18(10-14)24(34,35)36/h7-12,19,37H,4-6H2,1-3H3/p+1/t19-/m0/s1
InChIKeyMOHRGTBNEJKFMB-IBGZPJMESA-O
XLogP7.58
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.52
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(4-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methanol
CID 6544419
(S)-(-)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol Trimethylsilyl Ether
CID 11198150
(2S)-2-(Bis(3,5-bis(trifluoromethyl)phenyl)((trimethylsilyl)oxy)methyl)pyrrolidine
CID 11284830
(S)-Bis(3,5-dimethylphenyl)(pyrrolidin-2-yl)methanol
CID 11616543
(S)-(t-Butyldimethylsiloxy)-diphenylmethyl)pyrrolidine
CID 12000489
(R)-(+)-alpha,alpha-Diphenyl-2-pyrrolidinemethanol Trimethylsilyl Ether
CID 16218310
(R)-alpha,alpha-Bis(3,5-bis(trifluoromethyl)phenyl)-2-pyrrolidinemethanol trimethylsilyl ether
CID 16218311
(R)-Diphenylprolinol tert-butyldimethylsilyl ether
CID 71310995
(2S)-2-Pyrrolidinyl-bis(4-(perfluorooctyl)phenyl)methanol
CID 11434727
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(trimethylsilyl)oxy]methyl}pyrrolidine
CID 11571705
(2S)-2-Pyrrolidinyl-bis(4-(perfluorohexyl)phenyl)methanol
CID 138395074
(2S)-2-{Bis[4-(heptadecafluorooctyl)phenyl][(triethylsilyl)oxy]methyl}pyrrolidine
CID 138396382

Frequently Asked Questions

What is the IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?
The IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane (CID 102576854) is [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane.
What is the SMILES notation for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?
The canonical SMILES for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane is C[Si](C)(C)OC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CCC[NH2+]1.
What is the InChIKey of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?
The InChIKey is MOHRGTBNEJKFMB-IBGZPJMESA-O. The full InChI is InChI=1S/C24H23F12NOSi/c1-39(2,3)38-20(19-5-4-6-37-19,13-7-15(21(25,26)27)11-16(8-13)22(28,29)30)14-9-17(23(31,32)33)12-18(10-14)24(34,35)36/h7-12,19,37H,4-6H2,1-3H3/p+1/t19-/m0/s1.
What are the key properties of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane?
[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane has a molecular weight of 598.52 g/mol, XLogP of 7.58, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane is sourced from PubChem (CID 102576854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).