2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline

C18H29F3N2OSi — CID 140828921

IUPAC2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)[Si](C)(C)OC1CCN(Cc2c(N)cccc2C(F)(F)F)C1
InChIInChI=1S/C18H29F3N2OSi/c1-17(2,3)25(4,5)24-13-9-10-23(11-13)12-14-15(18(19,20)21)7-6-8-16(14)22/h6-8,13H,9-12,22H2,1-5H3
InChIKeySLQJXTMOCDXNLZ-UHFFFAOYSA-N
MW374.52 g/mol
LogP4.88
Rot. Bonds4

About 2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline

2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 140828921) has the molecular formula C18H29F3N2OSi and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
PubChem CID140828921
Molecular FormulaC18H29F3N2OSi
Molecular Weight374.52 g/mol
Exact Mass374.20
IUPAC Name2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCC(C)(C)[Si](C)(C)OC1CCN(Cc2c(N)cccc2C(F)(F)F)C1
InChIInChI=1S/C18H29F3N2OSi/c1-17(2,3)25(4,5)24-13-9-10-23(11-13)12-14-15(18(19,20)21)7-6-8-16(14)22/h6-8,13H,9-12,22H2,1-5H3
InChIKeySLQJXTMOCDXNLZ-UHFFFAOYSA-N
XLogP4.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline (CID 140828921) is 2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline is CC(C)(C)[Si](C)(C)OC1CCN(Cc2c(N)cccc2C(F)(F)F)C1.
What is the InChIKey of 2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is SLQJXTMOCDXNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N2OSi/c1-17(2,3)25(4,5)24-13-9-10-23(11-13)12-14-15(18(19,20)21)7-6-8-16(14)22/h6-8,13H,9-12,22H2,1-5H3.
What are the key properties of 2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 374.52 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 140828921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).