tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)

C19H33F7N4O6 — CID 161197198

IUPACtert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1CCNCC1.FCCN1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O2.C6H13FN2.2C2HF3O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-1-4-9-5-2-8-3-6-9;2*3-2(4,5)1(6)7/h10H,4-7H2,1-3H3;8H,1-6H2;2*(H,6,7)
InChIKeyBUERSBLEHCHYMA-UHFFFAOYSA-N
MW546.48 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)

tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161197198) has the molecular formula C19H33F7N4O6 and a molecular weight of 546.48 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID161197198
Molecular FormulaC19H33F7N4O6
Molecular Weight546.48 g/mol
Exact Mass546.23
IUPAC Nametert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)OC(=O)N1CCNCC1.FCCN1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N2O2.C6H13FN2.2C2HF3O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-1-4-9-5-2-8-3-6-9;2*3-2(4,5)1(6)7/h10H,4-7H2,1-3H3;8H,1-6H2;2*(H,6,7)
InChIKeyBUERSBLEHCHYMA-UHFFFAOYSA-N
XLogP1.95
TPSA131.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Tert-butyl piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
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tert-butyl N-[2-[acetyl(methyl)amino]ethyl]-N-methylcarbamate;N-methyl-N-[2-(methylamino)ethyl]acetamide;2,2,2-trifluoroacetic acid
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tert-butyl (3S)-4-ethyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-ethyl-2-methylpiperazine;sulfane;2,2,2-trifluoroacetic acid
CID 157240515
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate
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4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;methane
CID 158050921
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;methane;2,2,2-trifluoroacetic acid;1,1,1-trifluoropropan-2-one
CID 158206245
Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
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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;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 158720015
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 158720016
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;tert-butyl piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 158926729
tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
CID 160266225

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid) (CID 161197198) is tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)OC(=O)N1CCNCC1.FCCN1CCNCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BUERSBLEHCHYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.C6H13FN2.2C2HF3O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-1-4-9-5-2-8-3-6-9;2*3-2(4,5)1(6)7/h10H,4-7H2,1-3H3;8H,1-6H2;2*(H,6,7).
What are the key properties of tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)?
tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.48 g/mol, XLogP of 1.95, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161197198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).