3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one

C9H17F2N3O — CID 107494415

IUPAC3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(N(CCN)CC(F)F)C1=O
InChIInChI=1S/C9H17F2N3O/c1-13-4-2-7(9(13)15)14(5-3-12)6-8(10)11/h7-8H,2-6,12H2,1H3
InChIKeyLXUNDDWGDZQQMJ-UHFFFAOYSA-N
MW221.25 g/mol
LogP-0.26
Rot. Bonds5

About 3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one

3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one (PubChem CID 107494415) has the molecular formula C9H17F2N3O and a molecular weight of 221.25 g/mol. Its IUPAC name is 3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one
PubChem CID107494415
Molecular FormulaC9H17F2N3O
Molecular Weight221.25 g/mol
Exact Mass221.13
IUPAC Name3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one
SMILESCN1CCC(N(CCN)CC(F)F)C1=O
InChIInChI=1S/C9H17F2N3O/c1-13-4-2-7(9(13)15)14(5-3-12)6-8(10)11/h7-8H,2-6,12H2,1H3
InChIKeyLXUNDDWGDZQQMJ-UHFFFAOYSA-N
XLogP-0.26
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one (CID 107494415) is 3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one is CN1CCC(N(CCN)CC(F)F)C1=O.
What is the InChIKey of 3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one?
The InChIKey is LXUNDDWGDZQQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N3O/c1-13-4-2-7(9(13)15)14(5-3-12)6-8(10)11/h7-8H,2-6,12H2,1H3.
What are the key properties of 3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one?
3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one has a molecular weight of 221.25 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl(2,2-difluoroethyl)amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 107494415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).