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

C19H37ClF4N4O2 — CID 174209848

IUPACtert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride
SMILESCC(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1.CC(F)(F)CN1CCNCC1.Cl
InChIInChI=1S/C12H22F2N2O2.C7H14F2N2.ClH/c1-11(2,3)18-10(17)16-7-5-15(6-8-16)9-12(4,13)14;1-7(8,9)6-11-4-2-10-3-5-11;/h5-9H2,1-4H3;10H,2-6H2,1H3;1H
InChIKeyKKYQPILIGIOCHU-UHFFFAOYSA-N
MW464.98 g/mol
LogP3.16
Rot. Bonds4

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

tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride (PubChem CID 174209848) has the molecular formula C19H37ClF4N4O2 and a molecular weight of 464.98 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride
PubChem CID174209848
Molecular FormulaC19H37ClF4N4O2
Molecular Weight464.98 g/mol
Exact Mass464.25
IUPAC Nametert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride
SMILESCC(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1.CC(F)(F)CN1CCNCC1.Cl
InChIInChI=1S/C12H22F2N2O2.C7H14F2N2.ClH/c1-11(2,3)18-10(17)16-7-5-15(6-8-16)9-12(4,13)14;1-7(8,9)6-11-4-2-10-3-5-11;/h5-9H2,1-4H3;10H,2-6H2,1H3;1H
InChIKeyKKYQPILIGIOCHU-UHFFFAOYSA-N
XLogP3.16
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.16
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-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride?
The IUPAC name of tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride (CID 174209848) is tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride.
What is the SMILES notation for tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride?
The canonical SMILES for tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride is CC(F)(F)CN1CCN(C(=O)OC(C)(C)C)CC1.CC(F)(F)CN1CCNCC1.Cl.
What is the InChIKey of tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride?
The InChIKey is KKYQPILIGIOCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O2.C7H14F2N2.ClH/c1-11(2,3)18-10(17)16-7-5-15(6-8-16)9-12(4,13)14;1-7(8,9)6-11-4-2-10-3-5-11;/h5-9H2,1-4H3;10H,2-6H2,1H3;1H.
What are the key properties of tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride?
tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride has a molecular weight of 464.98 g/mol, XLogP of 3.16, 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-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride is sourced from PubChem (CID 174209848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).