1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one

C9H16F2N2O — CID 131070818

IUPAC1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one
SMILESCC(N)C1CCN(C(=O)C(C)(F)F)C1
InChIInChI=1S/C9H16F2N2O/c1-6(12)7-3-4-13(5-7)8(14)9(2,10)11/h6-7H,3-5,12H2,1-2H3
InChIKeyCKXCEMYLDAEWGG-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.84
Rot. Bonds2

About 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one

1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one (PubChem CID 131070818) has the molecular formula C9H16F2N2O and a molecular weight of 206.24 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one
PubChem CID131070818
Molecular FormulaC9H16F2N2O
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one
SMILESCC(N)C1CCN(C(=O)C(C)(F)F)C1
InChIInChI=1S/C9H16F2N2O/c1-6(12)7-3-4-13(5-7)8(14)9(2,10)11/h6-7H,3-5,12H2,1-2H3
InChIKeyCKXCEMYLDAEWGG-UHFFFAOYSA-N
XLogP0.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 130667579
[3-(1-aminoethyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 112630526
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
CID 112630515
[3-(1-aminoethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 115969513
[3-(1-aminoethyl)pyrrolidin-1-yl]-cyclooctylmethanone
CID 112630786
2,2,3,3-tetrafluoro-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 103747253
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methylcyclopentyl)methanone
CID 107181051
1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
CID 119594480
2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile
CID 112697882
4-[(1S)-1-aminoethyl]piperidine-1-carboxylic acid
CID 137372946
4-(1-aminoethyl)-N-tert-butylpiperidine-1-carboxamide
CID 63596385
2,2-dichloro-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110022839

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one (CID 131070818) is 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one is CC(N)C1CCN(C(=O)C(C)(F)F)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one?
The InChIKey is CKXCEMYLDAEWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O/c1-6(12)7-3-4-13(5-7)8(14)9(2,10)11/h6-7H,3-5,12H2,1-2H3.
What are the key properties of 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one?
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one has a molecular weight of 206.24 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2,2-difluoropropan-1-one is sourced from PubChem (CID 131070818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).