2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine

C12H23BrF2N4O — CID 160752534

IUPAC2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine
SMILESCN1CCN(C(=O)C(F)(F)Br)CC1.CN1CCNCC1
InChIInChI=1S/C7H11BrF2N2O.C5H12N2/c1-11-2-4-12(5-3-11)6(13)7(8,9)10;1-7-4-2-6-3-5-7/h2-5H2,1H3;6H,2-5H2,1H3
InChIKeyRXAAFWUVLBVXQU-UHFFFAOYSA-N
MW357.24 g/mol
LogP0.27
Rot. Bonds1

About 2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine

2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine (PubChem CID 160752534) has the molecular formula C12H23BrF2N4O and a molecular weight of 357.24 g/mol. Its IUPAC name is 2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine.

Molecular Properties

Compound Name2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine
PubChem CID160752534
Molecular FormulaC12H23BrF2N4O
Molecular Weight357.24 g/mol
Exact Mass356.10
IUPAC Name2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine
SMILESCN1CCN(C(=O)C(F)(F)Br)CC1.CN1CCNCC1
InChIInChI=1S/C7H11BrF2N2O.C5H12N2/c1-11-2-4-12(5-3-11)6(13)7(8,9)10;1-7-4-2-6-3-5-7/h2-5H2,1H3;6H,2-5H2,1H3
InChIKeyRXAAFWUVLBVXQU-UHFFFAOYSA-N
XLogP0.27
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine?
The IUPAC name of 2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine (CID 160752534) is 2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine.
What is the SMILES notation for 2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine?
The canonical SMILES for 2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine is CN1CCN(C(=O)C(F)(F)Br)CC1.CN1CCNCC1.
What is the InChIKey of 2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine?
The InChIKey is RXAAFWUVLBVXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF2N2O.C5H12N2/c1-11-2-4-12(5-3-11)6(13)7(8,9)10;1-7-4-2-6-3-5-7/h2-5H2,1H3;6H,2-5H2,1H3.
What are the key properties of 2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine?
2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine has a molecular weight of 357.24 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,2-difluoro-1-(4-methylpiperazin-1-yl)ethanone;1-methylpiperazine is sourced from PubChem (CID 160752534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).