tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate

C11H20F2N2O2 — CID 84707228

IUPACtert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1CC(F)F
InChIInChI=1S/C11H20F2N2O2/c1-11(2,3)17-10(16)15-5-4-14-7-8(15)6-9(12)13/h8-9,14H,4-7H2,1-3H3
InChIKeyXKDVKJDYVHTEPG-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.85
Rot. Bonds2

About tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate

tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate (PubChem CID 84707228) has the molecular formula C11H20F2N2O2 and a molecular weight of 250.29 g/mol. Its IUPAC name is tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
PubChem CID84707228
Molecular FormulaC11H20F2N2O2
Molecular Weight250.29 g/mol
Exact Mass250.15
IUPAC Nametert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1CC(F)F
InChIInChI=1S/C11H20F2N2O2/c1-11(2,3)17-10(16)15-5-4-14-7-8(15)6-9(12)13/h8-9,14H,4-7H2,1-3H3
InChIKeyXKDVKJDYVHTEPG-UHFFFAOYSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(2-oxoethyl)piperazine-1-carboxylate
CID 156743978
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
CID 141100068
tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
CID 45073237
tert-butyl (2R)-2-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 164740203
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
tert-butyl 7-(hydroxymethyl)-1,4-diazepane-1-carboxylate
CID 178201698
tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71033381
tert-butyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazine-1-carboxylate
CID 67773623
tert-butyl 2-methoxypiperazine-1-carboxylate
CID 101126129
tert-butyl (2R)-2-ethoxypiperazine-1-carboxylate
CID 175607983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate (CID 84707228) is tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1CC(F)F.
What is the InChIKey of tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate?
The InChIKey is XKDVKJDYVHTEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O2/c1-11(2,3)17-10(16)15-5-4-14-7-8(15)6-9(12)13/h8-9,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate?
tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 84707228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).