tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate

C14H23F7N2O5S — CID 174209803

IUPACtert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)F)CC1.O=S(=O)(OCC(F)F)C(F)(F)F
InChIInChI=1S/C11H20F2N2O2.C3H3F5O3S/c1-11(2,3)17-10(16)15-6-4-14(5-7-15)8-9(12)13;4-2(5)1-11-12(9,10)3(6,7)8/h9H,4-8H2,1-3H3;2H,1H2
InChIKeyYMDJNTJOHNHXSA-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.92
Rot. Bonds5

About tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate

tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate (PubChem CID 174209803) has the molecular formula C14H23F7N2O5S and a molecular weight of 464.40 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate
PubChem CID174209803
Molecular FormulaC14H23F7N2O5S
Molecular Weight464.40 g/mol
Exact Mass464.12
IUPAC Nametert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)F)CC1.O=S(=O)(OCC(F)F)C(F)(F)F
InChIInChI=1S/C11H20F2N2O2.C3H3F5O3S/c1-11(2,3)17-10(16)15-6-4-14(5-7-15)8-9(12)13;4-2(5)1-11-12(9,10)3(6,7)8/h9H,4-8H2,1-3H3;2H,1H2
InChIKeyYMDJNTJOHNHXSA-UHFFFAOYSA-N
XLogP2.92
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Tert-butyl 4-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate
CID 71656523
Tert-butyl 4-(2-(methylsulfonyloxy)ethyl)piperazine-1-carboxylate
CID 22989493
1-O-(2,2-dimethylpropyl) 4-O-(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1,4-dicarboxylate
CID 11717340
Tert-butyl 4-trifluoromethanesulfonylpiperazine-1-carboxylate
CID 67333013
Tert-butyl 4-(2,2,2-trifluoroethylsulfonyl)piperazine-1-carboxylate
CID 67334846
tert-butyl (3S,4S)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 87355681
Tert-butyl 3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 87355682
tert-butyl (3S,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 87355744
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylpropane-1-sulfonic acid
CID 88487592
Rac-tert-butyl cis-3-fluoro-4-{[(trifluoromethyl)sulfonyl]oxy}piperidine-1-carboxylate
CID 89088002
trans-3-Fluoro-4-trifluoromethanesulfonyloxypiperidine-1-carboxylic acid tert-butyl ester
CID 89088003
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1,4-dicarboxylate
CID 134496688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate?
The IUPAC name of tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate (CID 174209803) is tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate?
The canonical SMILES for tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate is CC(C)(C)OC(=O)N1CCN(CC(F)F)CC1.O=S(=O)(OCC(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate?
The InChIKey is YMDJNTJOHNHXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2.C3H3F5O3S/c1-11(2,3)17-10(16)15-6-4-14(5-7-15)8-9(12)13;4-2(5)1-11-12(9,10)3(6,7)8/h9H,4-8H2,1-3H3;2H,1H2.
What are the key properties of tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate?
tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate has a molecular weight of 464.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;2,2-difluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 174209803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).