tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C16H22F3N3O2 — CID 154031682

IUPACtert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)ccc2N)CC1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)22-8-6-21(7-9-22)13-10-11(16(17,18)19)4-5-12(13)20/h4-5,10H,6-9,20H2,1-3H3
InChIKeyJSMXJKRHPJHKQT-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 154031682) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID154031682
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)ccc2N)CC1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)22-8-6-21(7-9-22)13-10-11(16(17,18)19)4-5-12(13)20/h4-5,10H,6-9,20H2,1-3H3
InChIKeyJSMXJKRHPJHKQT-UHFFFAOYSA-N
XLogP3.34
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99770504
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[2-phenylsulfanyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 141465612
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 154031682) is tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)ccc2N)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is JSMXJKRHPJHKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-15(2,3)24-14(23)22-8-6-21(7-9-22)13-10-11(16(17,18)19)4-5-12(13)20/h4-5,10H,6-9,20H2,1-3H3.
What are the key properties of tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 154031682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).