[bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane

C27H29F12NOSi — CID 59420143

IUPAC[bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(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)C1CCCN1
InChIInChI=1S/C27H29F12NOSi/c1-22(2,3)42(4,5)41-23(21-7-6-8-40-21,15-9-17(24(28,29)30)13-18(10-15)25(31,32)33)16-11-19(26(34,35)36)14-20(12-16)27(37,38)39/h9-14,21,40H,6-8H2,1-5H3
InChIKeyZLULOCHUEDLXQY-UHFFFAOYSA-N
MW639.60 g/mol
LogP9.78
Rot. Bonds5

About [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane

[bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane (PubChem CID 59420143) has the molecular formula C27H29F12NOSi and a molecular weight of 639.60 g/mol. Its IUPAC name is [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane
PubChem CID59420143
Molecular FormulaC27H29F12NOSi
Molecular Weight639.60 g/mol
Exact Mass639.18
IUPAC Name[bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(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)C1CCCN1
InChIInChI=1S/C27H29F12NOSi/c1-22(2,3)42(4,5)41-23(21-7-6-8-40-21,15-9-17(24(28,29)30)13-18(10-15)25(31,32)33)16-11-19(26(34,35)36)14-20(12-16)27(37,38)39/h9-14,21,40H,6-8H2,1-5H3
InChIKeyZLULOCHUEDLXQY-UHFFFAOYSA-N
XLogP9.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane (CID 59420143) is [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane is CC(C)(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)C1CCCN1.
What is the InChIKey of [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane?
The InChIKey is ZLULOCHUEDLXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F12NOSi/c1-22(2,3)42(4,5)41-23(21-7-6-8-40-21,15-9-17(24(28,29)30)13-18(10-15)25(31,32)33)16-11-19(26(34,35)36)14-20(12-16)27(37,38)39/h9-14,21,40H,6-8H2,1-5H3.
What are the key properties of [bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane?
[bis[3,5-bis(trifluoromethyl)phenyl]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane has a molecular weight of 639.60 g/mol, XLogP of 9.78, 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]-pyrrolidin-2-ylmethoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 59420143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).