tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate

C16H21F3N2O2 — CID 90725156

IUPACtert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C16H21F3N2O2/c1-16(2,3)23-15(22)21-6-4-20(5-7-21)10-11-8-12(17)9-13(18)14(11)19/h8-9H,4-7,10H2,1-3H3
InChIKeyYQPQIQOBYUFNQB-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.16
Rot. Bonds2

About tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 90725156) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID90725156
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nametert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C16H21F3N2O2/c1-16(2,3)23-15(22)21-6-4-20(5-7-21)10-11-8-12(17)9-13(18)14(11)19/h8-9H,4-7,10H2,1-3H3
InChIKeyYQPQIQOBYUFNQB-UHFFFAOYSA-N
XLogP3.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[(5-bromo-2-fluoro-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 146171641
tert-butyl 4-(2-amino-3,5-difluorophenyl)piperazine-1-carboxylate
CID 104933334
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate (CID 90725156) is tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc(F)c2F)CC1.
What is the InChIKey of tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is YQPQIQOBYUFNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-16(2,3)23-15(22)21-6-4-20(5-7-21)10-11-8-12(17)9-13(18)14(11)19/h8-9H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 330.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90725156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).