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

C9H12F7N2O2+ — CID 2293032

IUPAC2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one
SMILESC[NH+]1CCN(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/p+1
InChIKeyDUJFMMNAHVQSBJ-UHFFFAOYSA-O
MW313.19 g/mol
LogP0.11
Rot. Bonds3

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

2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one (PubChem CID 2293032) has the molecular formula C9H12F7N2O2+ and a molecular weight of 313.19 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one
PubChem CID2293032
Molecular FormulaC9H12F7N2O2+
Molecular Weight313.19 g/mol
Exact Mass313.08
IUPAC Name2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one
SMILESC[NH+]1CCN(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/p+1
InChIKeyDUJFMMNAHVQSBJ-UHFFFAOYSA-O
XLogP0.11
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one?
The IUPAC name of 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one (CID 2293032) is 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one.
What is the SMILES notation for 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one?
The canonical SMILES for 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one is C[NH+]1CCN(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-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one?
The InChIKey is DUJFMMNAHVQSBJ-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one?
2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one has a molecular weight of 313.19 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethoxy)propan-1-one is sourced from PubChem (CID 2293032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).