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

C10H17F3N2O2 — CID 78357991

IUPACtert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)14-4-6-15(7-5-14)10(11,12)13/h4-7H2,1-3H3
InChIKeyIPHNMAXBROYLSK-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.06
Rot. Bonds

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

tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 78357991) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID78357991
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Nametert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)14-4-6-15(7-5-14)10(11,12)13/h4-7H2,1-3H3
InChIKeyIPHNMAXBROYLSK-UHFFFAOYSA-N
XLogP2.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate (CID 78357991) is tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is IPHNMAXBROYLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-9(2,3)17-8(16)14-4-6-15(7-5-14)10(11,12)13/h4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 254.25 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 78357991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).