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

C17H33ClF4N4O2 — CID 174209003

IUPACtert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)F)CC1.Cl.FC(F)CN1CCNCC1
InChIInChI=1S/C11H20F2N2O2.C6H12F2N2.ClH/c1-11(2,3)17-10(16)15-6-4-14(5-7-15)8-9(12)13;7-6(8)5-10-3-1-9-2-4-10;/h9H,4-8H2,1-3H3;6,9H,1-5H2;1H
InChIKeyWXJVVBKWMXWLRV-UHFFFAOYSA-N
MW436.92 g/mol
LogP2.38
Rot. Bonds4

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

tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride (PubChem CID 174209003) has the molecular formula C17H33ClF4N4O2 and a molecular weight of 436.92 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride
PubChem CID174209003
Molecular FormulaC17H33ClF4N4O2
Molecular Weight436.92 g/mol
Exact Mass436.22
IUPAC Nametert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)F)CC1.Cl.FC(F)CN1CCNCC1
InChIInChI=1S/C11H20F2N2O2.C6H12F2N2.ClH/c1-11(2,3)17-10(16)15-6-4-14(5-7-15)8-9(12)13;7-6(8)5-10-3-1-9-2-4-10;/h9H,4-8H2,1-3H3;6,9H,1-5H2;1H
InChIKeyWXJVVBKWMXWLRV-UHFFFAOYSA-N
XLogP2.38
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride?
The IUPAC name of tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride (CID 174209003) is tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride.
What is the SMILES notation for tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride?
The canonical SMILES for tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride is CC(C)(C)OC(=O)N1CCN(CC(F)F)CC1.Cl.FC(F)CN1CCNCC1.
What is the InChIKey of tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride?
The InChIKey is WXJVVBKWMXWLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2.C6H12F2N2.ClH/c1-11(2,3)17-10(16)15-6-4-14(5-7-15)8-9(12)13;7-6(8)5-10-3-1-9-2-4-10;/h9H,4-8H2,1-3H3;6,9H,1-5H2;1H.
What are the key properties of tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride?
tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride has a molecular weight of 436.92 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluoroethyl)piperazine-1-carboxylate;1-(2,2-difluoroethyl)piperazine;hydrochloride is sourced from PubChem (CID 174209003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).