tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride

C32H61ClF9IN6O5 — CID 167612375

IUPACtert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CCC(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.CO.Cl.FC(F)(F)CCI.FC(F)(F)CCN1CCNCC1
InChIInChI=1S/C12H21F3N2O2.C9H18N2O2.C7H13F3N2.C3H4F3I.CH4O.ClH/c1-11(2,3)19-10(18)17-8-6-16(7-9-17)5-4-12(13,14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9,10)1-4-12-5-2-11-3-6-12;4-3(5,6)1-2-7;1-2;/h4-9H2,1-3H3;10H,4-7H2,1-3H3;11H,1-6H2;1-2H2;2H,1H3;1H
InChIKeyWAKSEVAFMYQJJM-UHFFFAOYSA-N
MW943.22 g/mol
LogP6.57
Rot. Bonds5

About tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride

tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride (PubChem CID 167612375) has the molecular formula C32H61ClF9IN6O5 and a molecular weight of 943.22 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride
PubChem CID167612375
Molecular FormulaC32H61ClF9IN6O5
Molecular Weight943.22 g/mol
Exact Mass942.33
IUPAC Nametert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(CCC(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.CO.Cl.FC(F)(F)CCI.FC(F)(F)CCN1CCNCC1
InChIInChI=1S/C12H21F3N2O2.C9H18N2O2.C7H13F3N2.C3H4F3I.CH4O.ClH/c1-11(2,3)19-10(18)17-8-6-16(7-9-17)5-4-12(13,14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9,10)1-4-12-5-2-11-3-6-12;4-3(5,6)1-2-7;1-2;/h4-9H2,1-3H3;10H,4-7H2,1-3H3;11H,1-6H2;1-2H2;2H,1H3;1H
InChIKeyWAKSEVAFMYQJJM-UHFFFAOYSA-N
XLogP6.57
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.22
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
CID 158571516
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-yl piperazine-1-carboxylate;hydrochloride
CID 159790616

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride?
The IUPAC name of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride (CID 167612375) is tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride is CC(C)(C)OC(=O)N1CCN(CCC(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.CO.Cl.FC(F)(F)CCI.FC(F)(F)CCN1CCNCC1.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride?
The InChIKey is WAKSEVAFMYQJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2.C9H18N2O2.C7H13F3N2.C3H4F3I.CH4O.ClH/c1-11(2,3)19-10(18)17-8-6-16(7-9-17)5-4-12(13,14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-7(9,10)1-4-12-5-2-11-3-6-12;4-3(5,6)1-2-7;1-2;/h4-9H2,1-3H3;10H,4-7H2,1-3H3;11H,1-6H2;1-2H2;2H,1H3;1H.
What are the key properties of tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride?
tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride has a molecular weight of 943.22 g/mol, XLogP of 6.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate;methanol;1,1,1-trifluoro-3-iodopropane;1-(3,3,3-trifluoropropyl)piperazine;hydrochloride is sourced from PubChem (CID 167612375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).