1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone

C8H13F2NO — CID 103516023

IUPAC1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone
SMILESCCC1CCN(C(=O)C(F)F)C1
InChIInChI=1S/C8H13F2NO/c1-2-6-3-4-11(5-6)8(12)7(9)10/h6-7H,2-5H2,1H3
InChIKeyAKURMDPSOBHBJT-UHFFFAOYSA-N
MW177.19 g/mol
LogP1.51
Rot. Bonds2

About 1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone

1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone (PubChem CID 103516023) has the molecular formula C8H13F2NO and a molecular weight of 177.19 g/mol. Its IUPAC name is 1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone
PubChem CID103516023
Molecular FormulaC8H13F2NO
Molecular Weight177.19 g/mol
Exact Mass177.10
IUPAC Name1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone
SMILESCCC1CCN(C(=O)C(F)F)C1
InChIInChI=1S/C8H13F2NO/c1-2-6-3-4-11(5-6)8(12)7(9)10/h6-7H,2-5H2,1H3
InChIKeyAKURMDPSOBHBJT-UHFFFAOYSA-N
XLogP1.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone (CID 103516023) is 1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone is CCC1CCN(C(=O)C(F)F)C1.
What is the InChIKey of 1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone?
The InChIKey is AKURMDPSOBHBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO/c1-2-6-3-4-11(5-6)8(12)7(9)10/h6-7H,2-5H2,1H3.
What are the key properties of 1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone?
1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone has a molecular weight of 177.19 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpyrrolidin-1-yl)-2,2-difluoroethanone is sourced from PubChem (CID 103516023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).