3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one

C11H20F2N2O2 — CID 103206298

IUPAC3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one
SMILESCC1(C)CN(C(=O)CCOCC(F)F)CCN1
InChIInChI=1S/C11H20F2N2O2/c1-11(2)8-15(5-4-14-11)10(16)3-6-17-7-9(12)13/h9,14H,3-8H2,1-2H3
InChIKeyYWWXRUYVBNFXDA-UHFFFAOYSA-N
MW250.29 g/mol
LogP0.87
Rot. Bonds5

About 3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one

3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one (PubChem CID 103206298) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one
PubChem CID103206298
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Name3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one
SMILESCC1(C)CN(C(=O)CCOCC(F)F)CCN1
InChIInChI=1S/C11H20F2N2O2/c1-11(2)8-15(5-4-14-11)10(16)3-6-17-7-9(12)13/h9,14H,3-8H2,1-2H3
InChIKeyYWWXRUYVBNFXDA-UHFFFAOYSA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-dimethylpiperazin-1-yl)-2-propoxyethanone
CID 103722221
1-(3,3-dimethylpiperazin-1-yl)-3-methylbutan-1-one
CID 79001578
1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpiperidine-4-carbonitrile
CID 103526870
3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one
CID 103209719
4-[3-(2,2-difluoroethoxy)propanoyl]-3,3-dimethylpiperazin-2-one
CID 103209266
2-cyclopentyl-1-(3,3-dimethylpiperazin-1-yl)ethanone
CID 79506874
1-(3,3-dimethylpiperazin-1-yl)-3,5,5-trimethylhexan-1-one
CID 79507159
(2S)-1-(3,3-dimethylpiperazin-1-yl)-2-hydroxypropan-1-one
CID 130635624
1-(3,3-dimethylpiperazin-1-yl)-4-pyridin-4-ylbutan-1-one
CID 115273253
3-(2,2-difluoroethoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 103209043
(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085463
3-(2,2-difluoroethoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224846

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one (CID 103206298) is 3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one is CC1(C)CN(C(=O)CCOCC(F)F)CCN1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one?
The InChIKey is YWWXRUYVBNFXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-11(2)8-15(5-4-14-11)10(16)3-6-17-7-9(12)13/h9,14H,3-8H2,1-2H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one has a molecular weight of 250.29 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 103206298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).