1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone

C8H12F3NO — CID 89694527

IUPAC1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCN1CC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-6(13)7-3-2-4-12(7)5-8(9,10)11/h7H,2-5H2,1H3/t7-/m0/s1
InChIKeyXFDPMINGSHKVNA-ZETCQYMHSA-N
MW195.18 g/mol
LogP1.70
Rot. Bonds2

About 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone

1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone (PubChem CID 89694527) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone
PubChem CID89694527
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCN1CC(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-6(13)7-3-2-4-12(7)5-8(9,10)11/h7H,2-5H2,1H3/t7-/m0/s1
InChIKeyXFDPMINGSHKVNA-ZETCQYMHSA-N
XLogP1.70
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity202

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone (CID 89694527) is 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CCCN1CC(F)(F)F.
What is the InChIKey of 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone?
The InChIKey is XFDPMINGSHKVNA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-6(13)7-3-2-4-12(7)5-8(9,10)11/h7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone?
1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone has a molecular weight of 195.18 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 89694527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).