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

C16H20ClF3N2O2 — CID 131874718

IUPACtert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2ccc(Cl)cc2)(C(F)(F)F)C1
InChIInChI=1S/C16H20ClF3N2O2/c1-14(2,3)24-13(23)22-9-8-21-15(10-22,16(18,19)20)11-4-6-12(17)7-5-11/h4-7,21H,8-10H2,1-3H3
InChIKeyIFOCWRTZIZEBTN-UHFFFAOYSA-N
MW364.80 g/mol
LogP3.94
Rot. Bonds1

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

tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 131874718) has the molecular formula C16H20ClF3N2O2 and a molecular weight of 364.80 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID131874718
Molecular FormulaC16H20ClF3N2O2
Molecular Weight364.80 g/mol
Exact Mass364.12
IUPAC Nametert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(c2ccc(Cl)cc2)(C(F)(F)F)C1
InChIInChI=1S/C16H20ClF3N2O2/c1-14(2,3)24-13(23)22-9-8-21-15(10-22,16(18,19)20)11-4-6-12(17)7-5-11/h4-7,21H,8-10H2,1-3H3
InChIKeyIFOCWRTZIZEBTN-UHFFFAOYSA-N
XLogP3.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

JW651, >=98% (Hplc)
CID 71656315
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 71657082
N-tert-Butyl-4-((4-chlorophenyl)(2-(trifluoromethyl)-phenyl)methyl)piperazine-1-carboxamide
CID 44567377
4-[(4-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 44574010
Tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
CID 134789866
t-Butyl4-(2-amino-1-(4-(trifluoromethyl)phenyl)ethyl)piperazine carboxylate
CID 3816361
tert-butyl N-[2-amino-1-(4-chlorophenyl)ethyl]carbamate
CID 57750386
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-Butyl 3-(2-chlorophenyl)piperazine-1-carboxylate
CID 70701068
tert-butyl N-[(1S)-1-(4-chlorophenyl)-2-fluoroethyl]carbamate
CID 25030687
Tert-butyl 3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 72207591
1,1,1-Trifluoro-3-(methylamino)-3-oxopropan-2-yl 4-(bis(4-chlorophenyl)methyl)piperazine-1-carboxylate
CID 71656889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate (CID 131874718) is tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(c2ccc(Cl)cc2)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is IFOCWRTZIZEBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O2/c1-14(2,3)24-13(23)22-9-8-21-15(10-22,16(18,19)20)11-4-6-12(17)7-5-11/h4-7,21H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 364.80 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 131874718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).