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

C10H18F2N2O2 — CID 103206295

IUPAC3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCOCC(F)F)CCN1
InChIInChI=1S/C10H18F2N2O2/c1-8-6-14(4-3-13-8)10(15)2-5-16-7-9(11)12/h8-9,13H,2-7H2,1H3
InChIKeyQBFCPKFLBQHZNJ-UHFFFAOYSA-N
MW236.26 g/mol
LogP0.48
Rot. Bonds5

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

3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one (PubChem CID 103206295) has the molecular formula C10H18F2N2O2 and a molecular weight of 236.26 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
PubChem CID103206295
Molecular FormulaC10H18F2N2O2
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Name3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCOCC(F)F)CCN1
InChIInChI=1S/C10H18F2N2O2/c1-8-6-14(4-3-13-8)10(15)2-5-16-7-9(11)12/h8-9,13H,2-7H2,1H3
InChIKeyQBFCPKFLBQHZNJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one (CID 103206295) is 3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one is CC1CN(C(=O)CCOCC(F)F)CCN1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one?
The InChIKey is QBFCPKFLBQHZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O2/c1-8-6-14(4-3-13-8)10(15)2-5-16-7-9(11)12/h8-9,13H,2-7H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3-methylpiperazin-1-yl)propan-1-one?
3-(2,2-difluoroethoxy)-1-(3-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-(3-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 103206295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).