tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate

C15H19F3N2O2 — CID 91666765

IUPACtert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C15H19F3N2O2/c1-15(2,3)22-14(21)20-5-4-19-12(8-20)9-6-10(16)13(18)11(17)7-9/h6-7,12,19H,4-5,8H2,1-3H3
InChIKeyFLXATNQSKUMKED-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate

tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate (PubChem CID 91666765) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
PubChem CID91666765
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Nametert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C15H19F3N2O2/c1-15(2,3)22-14(21)20-5-4-19-12(8-20)9-6-10(16)13(18)11(17)7-9/h6-7,12,19H,4-5,8H2,1-3H3
InChIKeyFLXATNQSKUMKED-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
tert-butyl 3-(furan-3-yl)piperazine-1-carboxylate
CID 131227560
tert-butyl 3-(5-fluoro-2-methoxyphenyl)piperazine-1-carboxylate
CID 82308835
tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate
CID 83806256
tert-butyl (3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 133058705
tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 71432777
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 140728387
tert-butyl 3-[1-(4-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 150651701
tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
CID 57355298
tert-butyl 3-(1-fluoroethyl)piperazine-1-carboxylate
CID 83853732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate (CID 91666765) is tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
The InChIKey is FLXATNQSKUMKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-15(2,3)22-14(21)20-5-4-19-12(8-20)9-6-10(16)13(18)11(17)7-9/h6-7,12,19H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate?
tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4,5-trifluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 91666765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).