tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate

C12H19F5N2O2 — CID 121294490

IUPACtert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H19F5N2O2/c1-10(2,3)21-9(20)19-6-4-18(5-7-19)8-11(13,14)12(15,16)17/h4-8H2,1-3H3
InChIKeySDHLTWCRYHMFLB-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate

tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate (PubChem CID 121294490) has the molecular formula C12H19F5N2O2 and a molecular weight of 318.29 g/mol. Its IUPAC name is tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate
PubChem CID121294490
Molecular FormulaC12H19F5N2O2
Molecular Weight318.29 g/mol
Exact Mass318.14
IUPAC Nametert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H19F5N2O2/c1-10(2,3)21-9(20)19-6-4-18(5-7-19)8-11(13,14)12(15,16)17/h4-8H2,1-3H3
InChIKeySDHLTWCRYHMFLB-UHFFFAOYSA-N
XLogP2.74
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2,2-difluoro-3-methoxypropyl)piperazine-1-carboxylate
CID 66696088
tert-butyl 4-(3-hydroxy-2,2-dimethylpropyl)piperazine-1-carboxylate
CID 15718283
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-(2-hydroxy-2-methylbutyl)piperazine-1-carboxylate
CID 114518427
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
CID 139211169
(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-oxopropanoic acid
CID 132771137
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate (CID 121294490) is tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(F)(F)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate?
The InChIKey is SDHLTWCRYHMFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F5N2O2/c1-10(2,3)21-9(20)19-6-4-18(5-7-19)8-11(13,14)12(15,16)17/h4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate?
tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate has a molecular weight of 318.29 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylate is sourced from PubChem (CID 121294490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).