Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride

C25H45ClF4N4O2 — CID 175810351

IUPACtert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CC1)C2CCC(CC2)(F)F.C1CC(CCC1N2CCNCC2)(F)F.Cl
InChIInChI=1S/C15H26F2N2O2.C10H18F2N2.ClH/c1-14(2,3)21-13(20)19-10-8-18(9-11-19)12-4-6-15(16,17)7-5-12;11-10(12)3-1-9(2-4-10)14-7-5-13-6-8-14;/h12H,4-11H2,1-3H3;9,13H,1-8H2;1H
InChIKeyAARFJRKDZDUAIN-UHFFFAOYSA-N
MW545.10 g/mol
LogP—
Rot. Bonds4

About Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride

Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride (PubChem CID 175810351) has the molecular formula C25H45ClF4N4O2 and a molecular weight of 545.10 g/mol. Its IUPAC name is tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride.

Molecular Properties

Compound NameTert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride
PubChem CID175810351
Molecular FormulaC25H45ClF4N4O2
Molecular Weight545.10 g/mol
Exact Mass544.32
IUPAC Nametert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CC1)C2CCC(CC2)(F)F.C1CC(CCC1N2CCNCC2)(F)F.Cl
InChIInChI=1S/C15H26F2N2O2.C10H18F2N2.ClH/c1-14(2,3)21-13(20)19-10-8-18(9-11-19)12-4-6-15(16,17)7-5-12;11-10(12)3-1-9(2-4-10)14-7-5-13-6-8-14;/h12H,4-11H2,1-3H3;9,13H,1-8H2;1H
InChIKeyAARFJRKDZDUAIN-UHFFFAOYSA-N
XLogP—
TPSA48.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity545

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride?
The IUPAC name of Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride (CID 175810351) is tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride.
What is the SMILES notation for Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride?
The canonical SMILES for Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride is CC(C)(C)OC(=O)N1CCN(CC1)C2CCC(CC2)(F)F.C1CC(CCC1N2CCNCC2)(F)F.Cl.
What is the InChIKey of Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride?
The InChIKey is AARFJRKDZDUAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O2.C10H18F2N2.ClH/c1-14(2,3)21-13(20)19-10-8-18(9-11-19)12-4-6-15(16,17)7-5-12;11-10(12)3-1-9(2-4-10)14-7-5-13-6-8-14;/h12H,4-11H2,1-3H3;9,13H,1-8H2;1H.
What are the key properties of Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride?
Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride has a molecular weight of 545.10 g/mol, XLogP of not available, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride is sourced from PubChem (CID 175810351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).