1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone

C16H22F3NOSi — CID 162537203

IUPAC1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C(F)(F)F)CC1C[Si](C)(C)c1ccccc1
InChIInChI=1S/C16H22F3NOSi/c1-12-9-20(15(21)16(17,18)19)10-13(12)11-22(2,3)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
InChIKeyBNTFHXCFCDJQIQ-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.26
Rot. Bonds3

About 1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone

1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 162537203) has the molecular formula C16H22F3NOSi and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID162537203
Molecular FormulaC16H22F3NOSi
Molecular Weight329.44 g/mol
Exact Mass329.14
IUPAC Name1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C(F)(F)F)CC1C[Si](C)(C)c1ccccc1
InChIInChI=1S/C16H22F3NOSi/c1-12-9-20(15(21)16(17,18)19)10-13(12)11-22(2,3)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3
InChIKeyBNTFHXCFCDJQIQ-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone (CID 162537203) is 1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone is CC1CN(C(=O)C(F)(F)F)CC1C[Si](C)(C)c1ccccc1.
What is the InChIKey of 1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is BNTFHXCFCDJQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NOSi/c1-12-9-20(15(21)16(17,18)19)10-13(12)11-22(2,3)14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3.
What are the key properties of 1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 329.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[dimethyl(phenyl)silyl]methyl]-4-methylpyrrolidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 162537203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).