tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate

C18H24BrF3N2O4 — CID 171115659

IUPACtert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(OC(F)(F)F)cc2Br)CC1
InChIInChI=1S/C18H24BrF3N2O4/c1-17(2,3)28-16(25)24-8-6-23(7-9-24)10-11-26-15-5-4-13(12-14(15)19)27-18(20,21)22/h4-5,12H,6-11H2,1-3H3
InChIKeySAZQGDYJWWSHAI-UHFFFAOYSA-N
MW469.30 g/mol
LogP4.28
Rot. Bonds5

About tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 171115659) has the molecular formula C18H24BrF3N2O4 and a molecular weight of 469.30 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID171115659
Molecular FormulaC18H24BrF3N2O4
Molecular Weight469.30 g/mol
Exact Mass468.09
IUPAC Nametert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(OC(F)(F)F)cc2Br)CC1
InChIInChI=1S/C18H24BrF3N2O4/c1-17(2,3)28-16(25)24-8-6-23(7-9-24)10-11-26-15-5-4-13(12-14(15)19)27-18(20,21)22/h4-5,12H,6-11H2,1-3H3
InChIKeySAZQGDYJWWSHAI-UHFFFAOYSA-N
XLogP4.28
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate
CID 171115693
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine
CID 171115656
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-(trifluoromethyl)piperidine
CID 171115652
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
CID 164578198
tert-butyl 4-[2-[3-(2-bromo-4-methoxycarbonylphenoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171082680
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
tert-butyl 4-[2-(4-sulfamoylphenoxy)ethyl]piperazine-1-carboxylate
CID 46594465
tert-butyl 4-[2-(2-bromo-5-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 171934532
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine
CID 171115474
2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
CID 171115636
1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine
CID 171115669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate (CID 171115659) is tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2ccc(OC(F)(F)F)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is SAZQGDYJWWSHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N2O4/c1-17(2,3)28-16(25)24-8-6-23(7-9-24)10-11-26-15-5-4-13(12-14(15)19)27-18(20,21)22/h4-5,12H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 469.30 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171115659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).