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(C2CCC(F)(F)CC2)CC1.Cl.FC1(F)CCC(N2CCNCC2)CC1
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
MW545.11 g/mol
LogP5.01
Rot. Bonds2

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 545.11 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 Weight545.11 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(C2CCC(F)(F)CC2)CC1.Cl.FC1(F)CCC(N2CCNCC2)CC1
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
XLogP5.01
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride with MolForge

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Related Compounds

lithium;tert-butyl (2R)-2-(methylaminomethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;hydroxide
CID 157689486
tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate
CID 163644654
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
CID 167597012
Tert-butyl 4-(2,2-difluoropropyl)piperazine-1-carboxylate;1-(2,2-difluoropropyl)piperazine;hydrochloride
CID 174209848
tert-butyl (3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]piperidine-1-carboxylate
CID 75476828
Tert-butyl 4-[2-(6,6,6-trifluorohexan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 113586333
tert-Butyl (4,4-difluorocyclohexyl)(piperidin-3-yl)carbamate
CID 171662915
cis-N-Boc-6-(trifluoromethyl)piperidin-3-amine
CID 177808964
cis-1-Boc-2-(trifluoromethyl)piperidin-3-amine
CID 177809120
tert-butyl 4-[4-[[(1S,2S)-2-(methylamino)cyclohexyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 70308879
potassium;tert-butyl N-[3-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;hydride;N-methyl-3-(4-methylpiperazin-1-yl)cyclohexan-1-amine
CID 157492757
tert-butyl N-[4-(4-methylpiperazin-1-yl)cyclohexyl]carbamate;4-(4-methylpiperazin-1-yl)cyclohexan-1-amine
CID 157790813

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(C2CCC(F)(F)CC2)CC1.Cl.FC1(F)CCC(N2CCNCC2)CC1.
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 545.11 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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).