1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine

C16H22BrF3N2O2 — CID 171115474

IUPAC1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(CCOc2cc(OC(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C16H22BrF3N2O2/c1-12(2)22-7-5-21(6-8-22)9-10-23-15-11-13(3-4-14(15)17)24-16(18,19)20/h3-4,11-12H,5-10H2,1-2H3
InChIKeyMXHMNMXAIWNOJB-UHFFFAOYSA-N
MW411.26 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine

1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine (PubChem CID 171115474) has the molecular formula C16H22BrF3N2O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine
PubChem CID171115474
Molecular FormulaC16H22BrF3N2O2
Molecular Weight411.26 g/mol
Exact Mass410.08
IUPAC Name1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(CCOc2cc(OC(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C16H22BrF3N2O2/c1-12(2)22-7-5-21(6-8-22)9-10-23-15-11-13(3-4-14(15)17)24-16(18,19)20/h3-4,11-12H,5-10H2,1-2H3
InChIKeyMXHMNMXAIWNOJB-UHFFFAOYSA-N
XLogP3.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
CID 171115502
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile
CID 171115466
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine
CID 171115484
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-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
1-[2-(4-methoxyphenoxy)ethyl]-4-propan-2-ylpiperazine
CID 47010456
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
[4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 43585070
1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine
CID 171115669
tert-butyl N-[1-[2-[4-bromo-3-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]carbamate
CID 170855117
1-[1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]ethanol
CID 111510943

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine (CID 171115474) is 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(CCOc2cc(OC(F)(F)F)ccc2Br)CC1.
What is the InChIKey of 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine?
The InChIKey is MXHMNMXAIWNOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF3N2O2/c1-12(2)22-7-5-21(6-8-22)9-10-23-15-11-13(3-4-14(15)17)24-16(18,19)20/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine?
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine has a molecular weight of 411.26 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 171115474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).