4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one

C10H16BrF3N4O — CID 168818821

IUPAC4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCN(CC(F)(F)F)CC2)C1Br
InChIInChI=1S/C10H16BrF3N4O/c11-8-7(5-15-16-9(8)19)18-3-1-17(2-4-18)6-10(12,13)14/h7-8,15H,1-6H2,(H,16,19)
InChIKeyKYEOQCITGZUUAP-UHFFFAOYSA-N
MW345.16 g/mol
LogP-0.07
Rot. Bonds2

About 4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one

4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one (PubChem CID 168818821) has the molecular formula C10H16BrF3N4O and a molecular weight of 345.16 g/mol. Its IUPAC name is 4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one.

Molecular Properties

Compound Name4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one
PubChem CID168818821
Molecular FormulaC10H16BrF3N4O
Molecular Weight345.16 g/mol
Exact Mass344.05
IUPAC Name4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one
SMILESO=C1NNCC(N2CCN(CC(F)(F)F)CC2)C1Br
InChIInChI=1S/C10H16BrF3N4O/c11-8-7(5-15-16-9(8)19)18-3-1-17(2-4-18)6-10(12,13)14/h7-8,15H,1-6H2,(H,16,19)
InChIKeyKYEOQCITGZUUAP-UHFFFAOYSA-N
XLogP-0.07
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[4-[[3-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]diazinan-3-one
CID 168818629
1-(azetidin-3-yl)-4-(2,2,2-trifluoroethyl)piperazine
CID 62967528
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclopentan-1-amine
CID 62967349
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclooctan-1-amine
CID 62967522
N-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexan-1-amine
CID 62967694
4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
CID 168818777
piperidin-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 61259794
3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]oxan-4-amine
CID 62967867
4-methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexan-1-amine
CID 55141742
pyrrolidin-3-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 63005475
4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one
CID 149138839
2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]cyclopentan-1-one
CID 62968449

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one?
The IUPAC name of 4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one (CID 168818821) is 4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one.
What is the SMILES notation for 4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one?
The canonical SMILES for 4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one is O=C1NNCC(N2CCN(CC(F)(F)F)CC2)C1Br.
What is the InChIKey of 4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one?
The InChIKey is KYEOQCITGZUUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF3N4O/c11-8-7(5-15-16-9(8)19)18-3-1-17(2-4-18)6-10(12,13)14/h7-8,15H,1-6H2,(H,16,19).
What are the key properties of 4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one?
4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one has a molecular weight of 345.16 g/mol, XLogP of -0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]diazinan-3-one is sourced from PubChem (CID 168818821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).