2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one

C9H11F7N2O2 — CID 550006

IUPAC2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one
SMILESCN1CCN(C(=O)C(F)(F)C(F)(F)OC(F)(F)F)CC1
InChIInChI=1S/C9H11F7N2O2/c1-17-2-4-18(5-3-17)6(19)7(10,11)8(12,13)20-9(14,15)16/h2-5H2,1H3
InChIKeyDUJFMMNAHVQSBJ-UHFFFAOYSA-N
MW312.19 g/mol
LogP1.52
Rot. Bonds3

About 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one

2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one (PubChem CID 550006) has the molecular formula C9H11F7N2O2 and a molecular weight of 312.19 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one
PubChem CID550006
Molecular FormulaC9H11F7N2O2
Molecular Weight312.19 g/mol
Exact Mass312.07
IUPAC Name2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one
SMILESCN1CCN(C(=O)C(F)(F)C(F)(F)OC(F)(F)F)CC1
InChIInChI=1S/C9H11F7N2O2/c1-17-2-4-18(5-3-17)6(19)7(10,11)8(12,13)20-9(14,15)16/h2-5H2,1H3
InChIKeyDUJFMMNAHVQSBJ-UHFFFAOYSA-N
XLogP1.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,3,3,4,4,4-Heptafluoro-1-(4-methylpiperazin-1-yl)butan-1-one
CID 550259
1,1'-(Piperazine-1,4-diyl)bis(heptafluorobutan-1-one)
CID 628083
1,4-Bis(2,2,3,3,3-pentafluoro-1-oxopropyl)piperazine
CID 621115
2,2,3,3,3-Pentafluoro-1-(4-methyl-piperazin-1-yl)-propan-1-one
CID 10105941
2,2,2-Trifluoro-1-[3-methyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethanone
CID 22507587
2-Methyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 62734854
1-(4-Ethylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 3650712
2,2,3,3,3-Pentafluoro-1-(4-propylpiperazin-1-yl)propan-1-one
CID 108094661
1-(4-Ethylpiperazin-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
CID 108094664
2,2,3,3,3-Pentafluoro-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 108094925
1-[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-2,2,3,3,3-pentafluoropropan-1-one
CID 108095017
1-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]propan-1-one
CID 49718238

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one?
The IUPAC name of 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one (CID 550006) is 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one.
What is the SMILES notation for 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one?
The canonical SMILES for 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one is CN1CCN(C(=O)C(F)(F)C(F)(F)OC(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one?
The InChIKey is DUJFMMNAHVQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F7N2O2/c1-17-2-4-18(5-3-17)6(19)7(10,11)8(12,13)20-9(14,15)16/h2-5H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one?
2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one has a molecular weight of 312.19 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-1-yl)-3-(trifluoromethoxy)propan-1-one is sourced from PubChem (CID 550006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).