1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone

C8H12F3NO — CID 79036490

IUPAC1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C(F)(F)F)CC1C
InChIInChI=1S/C8H12F3NO/c1-5-3-12(4-6(5)2)7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyZYANKGLYYPYRLQ-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.66
Rot. Bonds

About 1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone

1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 79036490) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
PubChem CID79036490
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
SMILESCC1CN(C(=O)C(F)(F)F)CC1C
InChIInChI=1S/C8H12F3NO/c1-5-3-12(4-6(5)2)7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyZYANKGLYYPYRLQ-UHFFFAOYSA-N
XLogP1.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,2-trifluoro-1-(3-fluoro-5-methylpiperidin-1-yl)ethanone
CID 134827930
2,2,2-trifluoro-1-[(3R,4S)-4-fluoro-3-methylpiperidin-1-yl]ethanone
CID 134827923
1-[3-(dimethylamino)azetidin-1-yl]-2,2,2-trifluoroethanone
CID 126719279
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
1-(2-fluoro-2-methylpropanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 130561860
1-(3-amino-4-methylpyrrolidin-1-yl)-2,2-difluoropropan-1-one
CID 130934837
2,2,2-trifluoro-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]ethanone
CID 167715234
2,2,2-trifluoro-1-(3-methyl-4-methylidenepiperidin-1-yl)ethanone
CID 142998132
1-(3-fluoroazetidin-1-yl)-2,2-dimethylpropan-1-one
CID 59440861
1-(3-cyclohexyloxyazetidin-1-yl)-2,2,2-trifluoroethanone
CID 167250974
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-2,2,2-trifluoroethanone
CID 76982617

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone (CID 79036490) is 1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone is CC1CN(C(=O)C(F)(F)F)CC1C.
What is the InChIKey of 1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is ZYANKGLYYPYRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-5-3-12(4-6(5)2)7(13)8(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 195.18 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 79036490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).