bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane

C25H25F12NOSi — CID 154405972

IUPACbis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane
SMILESCCC(O[SiH](C)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN1
InChIInChI=1S/C25H25F12NOSi/c1-3-20(19-5-4-6-38-19)39-40(2)21(13-7-15(22(26,27)28)11-16(8-13)23(29,30)31)14-9-17(24(32,33)34)12-18(10-14)25(35,36)37/h7-12,19-21,38,40H,3-6H2,1-2H3
InChIKeyLIGJIAFTWIYDBC-UHFFFAOYSA-N
MW611.54 g/mol
LogP8.33
Rot. Bonds7

About bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane

bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane (PubChem CID 154405972) has the molecular formula C25H25F12NOSi and a molecular weight of 611.54 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane
PubChem CID154405972
Molecular FormulaC25H25F12NOSi
Molecular Weight611.54 g/mol
Exact Mass611.15
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane
SMILESCCC(O[SiH](C)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN1
InChIInChI=1S/C25H25F12NOSi/c1-3-20(19-5-4-6-38-19)39-40(2)21(13-7-15(22(26,27)28)11-16(8-13)23(29,30)31)14-9-17(24(32,33)34)12-18(10-14)25(35,36)37/h7-12,19-21,38,40H,3-6H2,1-2H3
InChIKeyLIGJIAFTWIYDBC-UHFFFAOYSA-N
XLogP8.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.54
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(Bis(3,5-bis(trifluoromethyl)phenyl)((trimethylsilyl)oxy)methyl)pyrrolidine
CID 11284830
(R)-alpha,alpha-Bis(3,5-bis(trifluoromethyl)phenyl)-2-pyrrolidinemethanol trimethylsilyl ether
CID 16218311
(R)-2-(Bis(3,5-bis(trifluoromethyl)phenyl)((tert-butyldimethylsilyl)oxy)methyl)pyrrolidine
CID 60203151
(2S)-2-[Bis[3,5-bis(trifluoromethyl)phenyl][(triethylsilyl)oxy]methyl]pyrrolidine
CID 16747907
(R)-2-(bis(3,5-bis(trifluoromethyl)phenyl)(triethylsilyloxy)methyl)pyrrolidine
CID 25017683
(S)-2-[Bis[3,5-bis(trifluoromethyl)phenyl][(tert-butyldimethylsilyl)oxy]methyl]pyrrolidine
CID 59420143
(2R)-2-[Bis[3,5-bis(trifluoromethyl)phenyl][(trimethylsilyl)oxy]methyl]pyrrolidine
CID 59420170
(S)-2-(bis(3,5-bis(trifluoromethyl)phenyl)(((2,3-dimethylbutan-2-yl)dimethylsilyl)oxy)methyl)-4,4-difluoropyrrolidine
CID 124201965
(S)-2-Bis[3,5-is(trifluoromethyl)henyl][trisisopropylsilyl]xy]ethyl]yrrolidine
CID 71518458
(2S)-2-[Bis[3,5-bis(trifluoromethyl)phenyl]-[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]pyrrolidine
CID 71653785
[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 102576854
(S)-2-(bis(3,5-bis(perfluoropropan-2-yl)phenyl)(((2,3-dimethylbutan-2-yl)dimethylsilyl)oxy)methyl)-4,4-difluoropyrrolidine
CID 124201951

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane (CID 154405972) is bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane is CCC(O[SiH](C)C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane?
The InChIKey is LIGJIAFTWIYDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F12NOSi/c1-3-20(19-5-4-6-38-19)39-40(2)21(13-7-15(22(26,27)28)11-16(8-13)23(29,30)31)14-9-17(24(32,33)34)12-18(10-14)25(35,36)37/h7-12,19-21,38,40H,3-6H2,1-2H3.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane?
bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane has a molecular weight of 611.54 g/mol, XLogP of 8.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]methyl-methyl-(1-pyrrolidin-2-ylpropoxy)silane is sourced from PubChem (CID 154405972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).