1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone

C9H15F2NO — CID 77465440

IUPAC1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone
SMILESCCC1CN(C(=O)C(F)F)CC1C
InChIInChI=1S/C9H15F2NO/c1-3-7-5-12(4-6(7)2)9(13)8(10)11/h6-8H,3-5H2,1-2H3
InChIKeyWLMYXWHALZZEQH-UHFFFAOYSA-N
MW191.22 g/mol
LogP1.76
Rot. Bonds2

About 1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone

1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone (PubChem CID 77465440) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is 1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone
PubChem CID77465440
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone
SMILESCCC1CN(C(=O)C(F)F)CC1C
InChIInChI=1S/C9H15F2NO/c1-3-7-5-12(4-6(7)2)9(13)8(10)11/h6-8H,3-5H2,1-2H3
InChIKeyWLMYXWHALZZEQH-UHFFFAOYSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone (CID 77465440) is 1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone is CCC1CN(C(=O)C(F)F)CC1C.
What is the InChIKey of 1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone?
The InChIKey is WLMYXWHALZZEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-3-7-5-12(4-6(7)2)9(13)8(10)11/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone?
1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone has a molecular weight of 191.22 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methylpyrrolidin-1-yl)-2,2-difluoroethanone is sourced from PubChem (CID 77465440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).