1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine

C15H20BrF3N2O2 — CID 171115502

IUPAC1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
SMILESCN1CCN(CCCOc2cc(OC(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C15H20BrF3N2O2/c1-20-6-8-21(9-7-20)5-2-10-22-14-11-12(3-4-13(14)16)23-15(17,18)19/h3-4,11H,2,5-10H2,1H3
InChIKeyYLYDUEQLGUNQLT-UHFFFAOYSA-N
MW397.24 g/mol
LogP3.36
Rot. Bonds6

About 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine

1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine (PubChem CID 171115502) has the molecular formula C15H20BrF3N2O2 and a molecular weight of 397.24 g/mol. Its IUPAC name is 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
PubChem CID171115502
Molecular FormulaC15H20BrF3N2O2
Molecular Weight397.24 g/mol
Exact Mass396.07
IUPAC Name1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
SMILESCN1CCN(CCCOc2cc(OC(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C15H20BrF3N2O2/c1-20-6-8-21(9-7-20)5-2-10-22-14-11-12(3-4-13(14)16)23-15(17,18)19/h3-4,11H,2,5-10H2,1H3
InChIKeyYLYDUEQLGUNQLT-UHFFFAOYSA-N
XLogP3.36
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-5-(trifluoromethoxy)phenoxy]ethyl]-4-propan-2-ylpiperazine
CID 171115474
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile
CID 171115466
1-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3,3-difluoropyrrolidine
CID 171115669
2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline
CID 170863398
1-[3-(4-bromo-3-methoxyphenoxy)propyl]azetidine
CID 126495619
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-(trifluoromethyl)piperidine
CID 171115652
1-[3-(4-bromo-2-methylphenoxy)propyl]-4-methylpiperazine
CID 2296492
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine (CID 171115502) is 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine is CN1CCN(CCCOc2cc(OC(F)(F)F)ccc2Br)CC1.
What is the InChIKey of 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine?
The InChIKey is YLYDUEQLGUNQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O2/c1-20-6-8-21(9-7-20)5-2-10-22-14-11-12(3-4-13(14)16)23-15(17,18)19/h3-4,11H,2,5-10H2,1H3.
What are the key properties of 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine?
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine has a molecular weight of 397.24 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine is sourced from PubChem (CID 171115502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).