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

C16H20ClF3N2O2 — CID 113080122

IUPACtert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H20ClF3N2O2/c1-15(2,3)24-14(23)22-8-6-21(7-9-22)13-5-4-11(17)10-12(13)16(18,19)20/h4-5,10H,6-9H2,1-3H3
InChIKeyNWHAKEOGKGFKKU-UHFFFAOYSA-N
MW364.80 g/mol
LogP4.42
Rot. Bonds1

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

tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 113080122) has the molecular formula C16H20ClF3N2O2 and a molecular weight of 364.80 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID113080122
Molecular FormulaC16H20ClF3N2O2
Molecular Weight364.80 g/mol
Exact Mass364.12
IUPAC Nametert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C16H20ClF3N2O2/c1-15(2,3)24-14(23)22-8-6-21(7-9-22)13-5-4-11(17)10-12(13)16(18,19)20/h4-5,10H,6-9H2,1-3H3
InChIKeyNWHAKEOGKGFKKU-UHFFFAOYSA-N
XLogP4.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
[4-[4-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-cyclopropylmethanone
CID 113080094
tert-butyl 4-[4-[[6-chloro-3-(hydroxymethyl)quinolin-4-yl]amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 58525018
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-[4-(2-phenylethylamino)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167174425
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
N-butyl-4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113103935
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 167463168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 113080122) is tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is NWHAKEOGKGFKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O2/c1-15(2,3)24-14(23)22-8-6-21(7-9-22)13-5-4-11(17)10-12(13)16(18,19)20/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 364.80 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 113080122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).