tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate

C12H22F3N3O2 — CID 112756269

IUPACtert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CN)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-11(2,3)20-10(19)18-6-4-17(5-7-18)9(8-16)12(13,14)15/h9H,4-8,16H2,1-3H3
InChIKeyZORBXJGFWLAHBD-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.43
Rot. Bonds2

About tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate

tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate (PubChem CID 112756269) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate
PubChem CID112756269
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Nametert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CN)C(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-11(2,3)20-10(19)18-6-4-17(5-7-18)9(8-16)12(13,14)15/h9H,4-8,16H2,1-3H3
InChIKeyZORBXJGFWLAHBD-UHFFFAOYSA-N
XLogP1.43
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate (CID 112756269) is tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(CN)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate?
The InChIKey is ZORBXJGFWLAHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-11(2,3)20-10(19)18-6-4-17(5-7-18)9(8-16)12(13,14)15/h9H,4-8,16H2,1-3H3.
What are the key properties of tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate has a molecular weight of 297.32 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-1,1,1-trifluoropropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 112756269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).