tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate

C12H21F3N2O2 — CID 22633053

IUPACtert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-8-6-16(7-9-17)5-4-12(13,14)15/h4-9H2,1-3H3
InChIKeyOLYVCKILEQBLAB-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.49
Rot. Bonds2

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

tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (PubChem CID 22633053) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
PubChem CID22633053
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nametert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-8-6-16(7-9-17)5-4-12(13,14)15/h4-9H2,1-3H3
InChIKeyOLYVCKILEQBLAB-UHFFFAOYSA-N
XLogP2.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (CID 22633053) is tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The InChIKey is OLYVCKILEQBLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-8-6-16(7-9-17)5-4-12(13,14)15/h4-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is sourced from PubChem (CID 22633053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).