tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate

C11H19F3N2O2 — CID 90268000

IUPACtert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-5-15(4)8(7-16)11(12,13)14/h8H,5-7H2,1-4H3
InChIKeyZAVRQEONKDFWHO-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.10
Rot. Bonds

About tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate

tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 90268000) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID90268000
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Nametert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-5-15(4)8(7-16)11(12,13)14/h8H,5-7H2,1-4H3
InChIKeyZAVRQEONKDFWHO-UHFFFAOYSA-N
XLogP2.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate (CID 90268000) is tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)CC1C(F)(F)F.
What is the InChIKey of tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is ZAVRQEONKDFWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-5-15(4)8(7-16)11(12,13)14/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 90268000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).