[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane

C24H21F14NOSi — CID 154723568

IUPAC[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-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]1CC(F)(F)CN1
InChIInChI=1S/C24H21F14NOSi/c1-41(2,3)40-20(18-10-19(25,26)11-39-18,12-4-14(21(27,28)29)8-15(5-12)22(30,31)32)13-6-16(23(33,34)35)9-17(7-13)24(36,37)38/h4-9,18,39H,10-11H2,1-3H3/t18-/m0/s1
InChIKeyPHSZQQORLQMYDF-SFHVURJKSA-N
MW633.50 g/mol
LogP8.85
Rot. Bonds5

About [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane

[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane (PubChem CID 154723568) has the molecular formula C24H21F14NOSi and a molecular weight of 633.50 g/mol. Its IUPAC name is [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane.

Molecular Properties

Compound Name[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane
PubChem CID154723568
Molecular FormulaC24H21F14NOSi
Molecular Weight633.50 g/mol
Exact Mass633.12
IUPAC Name[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-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]1CC(F)(F)CN1
InChIInChI=1S/C24H21F14NOSi/c1-41(2,3)40-20(18-10-19(25,26)11-39-18,12-4-14(21(27,28)29)8-15(5-12)22(30,31)32)13-6-16(23(33,34)35)9-17(7-13)24(36,37)38/h4-9,18,39H,10-11H2,1-3H3/t18-/m0/s1
InChIKeyPHSZQQORLQMYDF-SFHVURJKSA-N
XLogP8.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.50
LogP ≤ 58.85
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

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)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane?
The IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane (CID 154723568) is [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane.
What is the SMILES notation for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane?
The canonical SMILES for [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-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]1CC(F)(F)CN1.
What is the InChIKey of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane?
The InChIKey is PHSZQQORLQMYDF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H21F14NOSi/c1-41(2,3)40-20(18-10-19(25,26)11-39-18,12-4-14(21(27,28)29)8-15(5-12)22(30,31)32)13-6-16(23(33,34)35)9-17(7-13)24(36,37)38/h4-9,18,39H,10-11H2,1-3H3/t18-/m0/s1.
What are the key properties of [bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane?
[bis[3,5-bis(trifluoromethyl)phenyl]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane has a molecular weight of 633.50 g/mol, XLogP of 8.85, 5 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]-[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-trimethylsilane is sourced from PubChem (CID 154723568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).