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

C8H12F3NO — CID 79036683

IUPAC1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO/c1-7(2)3-4-12(5-7)6(13)8(9,10)11/h3-5H2,1-2H3
InChIKeyOREJOXDQCYPQBR-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.81
Rot. Bonds

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

1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone (PubChem CID 79036683) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
PubChem CID79036683
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
SMILESCC1(C)CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C8H12F3NO/c1-7(2)3-4-12(5-7)6(13)8(9,10)11/h3-5H2,1-2H3
InChIKeyOREJOXDQCYPQBR-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone (CID 79036683) is 1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone is CC1(C)CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is OREJOXDQCYPQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-7(2)3-4-12(5-7)6(13)8(9,10)11/h3-5H2,1-2H3.
What are the key properties of 1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone?
1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 195.18 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 79036683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).