tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid

C15H22F6N2O5 — CID 174208200

IUPACtert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CC(F)(F)F)CC1.O=C(O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3.C3H3F3O2/c1-11(2,3)20-10(19)17-6-4-16(5-7-17)9(18)8-12(13,14)15;4-3(5,6)1-2(7)8/h4-8H2,1-3H3;1H2,(H,7,8)
InChIKeySHWTWNCYIPKNSL-UHFFFAOYSA-N
MW424.34 g/mol
LogP3.04
Rot. Bonds2

About tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid

tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid (PubChem CID 174208200) has the molecular formula C15H22F6N2O5 and a molecular weight of 424.34 g/mol. Its IUPAC name is tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Nametert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid
PubChem CID174208200
Molecular FormulaC15H22F6N2O5
Molecular Weight424.34 g/mol
Exact Mass424.14
IUPAC Nametert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CC(F)(F)F)CC1.O=C(O)CC(F)(F)F
InChIInChI=1S/C12H19F3N2O3.C3H3F3O2/c1-11(2,3)20-10(19)17-6-4-16(5-7-17)9(18)8-12(13,14)15;4-3(5,6)1-2(7)8/h4-8H2,1-3H3;1H2,(H,7,8)
InChIKeySHWTWNCYIPKNSL-UHFFFAOYSA-N
XLogP3.04
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid?
The IUPAC name of tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid (CID 174208200) is tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid.
What is the SMILES notation for tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid?
The canonical SMILES for tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid is CC(C)(C)OC(=O)N1CCN(C(=O)CC(F)(F)F)CC1.O=C(O)CC(F)(F)F.
What is the InChIKey of tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid?
The InChIKey is SHWTWNCYIPKNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3.C3H3F3O2/c1-11(2,3)20-10(19)17-6-4-16(5-7-17)9(18)8-12(13,14)15;4-3(5,6)1-2(7)8/h4-8H2,1-3H3;1H2,(H,7,8).
What are the key properties of tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid?
tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid has a molecular weight of 424.34 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3,3-trifluoropropanoyl)piperazine-1-carboxylate;3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 174208200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).