3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one

C10H18F2N2O2 — CID 103209719

IUPAC3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CNCCN1C(=O)CCOCC(F)F
InChIInChI=1S/C10H18F2N2O2/c1-8-6-13-3-4-14(8)10(15)2-5-16-7-9(11)12/h8-9,13H,2-7H2,1H3/t8-/m1/s1
InChIKeyCCUSAQFSKPYTFC-MRVPVSSYSA-N
MW236.26 g/mol
LogP0.48
Rot. Bonds5

About 3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one

3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 103209719) has the molecular formula C10H18F2N2O2 and a molecular weight of 236.26 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one
PubChem CID103209719
Molecular FormulaC10H18F2N2O2
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CNCCN1C(=O)CCOCC(F)F
InChIInChI=1S/C10H18F2N2O2/c1-8-6-13-3-4-14(8)10(15)2-5-16-7-9(11)12/h8-9,13H,2-7H2,1H3/t8-/m1/s1
InChIKeyCCUSAQFSKPYTFC-MRVPVSSYSA-N
XLogP0.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 50.48
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

4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 82705112
2-(2-methoxyethoxy)-1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 103866742
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
3-(dimethylamino)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82755732
5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038
2-[4-(difluoromethoxy)phenyl]-1-(2-methylpiperazin-1-yl)ethanone
CID 119471466
3-(2,2-difluoroethoxy)-1-(3,3-dimethylpiperazin-1-yl)propan-1-one
CID 103206298
3,4-dimethyl-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119473625
3-amino-1-(2-methylpiperazin-1-yl)butan-1-one
CID 128919979
3,3,3-trifluoro-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119471832
[2-[(2R)-2-methylpiperazin-1-yl]-2-oxoethyl] acetate
CID 146597799
(3S,4S)-1-[3-(2,2-difluoroethoxy)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085463

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one (CID 103209719) is 3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one is C[C@@H]1CNCCN1C(=O)CCOCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is CCUSAQFSKPYTFC-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18F2N2O2/c1-8-6-13-3-4-14(8)10(15)2-5-16-7-9(11)12/h8-9,13H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of 3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one?
3-(2,2-difluoroethoxy)-1-[(2R)-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 236.26 g/mol, XLogP of 0.48, 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-[(2R)-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 103209719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).