1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone

C8H12F3NO — CID 549218

IUPAC1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
SMILESCC1CCC(C)N1C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-5-3-4-6(2)12(5)7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyLCMXMGQUXJRIMW-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.95
Rot. Bonds

About 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone

1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 549218) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
PubChem CID549218
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
SMILESCC1CCC(C)N1C(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-5-3-4-6(2)12(5)7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyLCMXMGQUXJRIMW-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone (CID 549218) is 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone is CC1CCC(C)N1C(=O)C(F)(F)F.
What is the InChIKey of 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is LCMXMGQUXJRIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-5-3-4-6(2)12(5)7(13)8(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 195.18 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 549218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).