1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine

C14H18BrF3N2O2 — CID 171115656

IUPAC1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCOc2ccc(OC(F)(F)F)cc2Br)CC1
InChIInChI=1S/C14H18BrF3N2O2/c1-19-4-6-20(7-5-19)8-9-21-13-3-2-11(10-12(13)15)22-14(16,17)18/h2-3,10H,4-9H2,1H3
InChIKeyNDDHBOFWGHPBDN-UHFFFAOYSA-N
MW383.21 g/mol
LogP2.97
Rot. Bonds5

About 1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine

1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine (PubChem CID 171115656) has the molecular formula C14H18BrF3N2O2 and a molecular weight of 383.21 g/mol. Its IUPAC name is 1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine
PubChem CID171115656
Molecular FormulaC14H18BrF3N2O2
Molecular Weight383.21 g/mol
Exact Mass382.05
IUPAC Name1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCOc2ccc(OC(F)(F)F)cc2Br)CC1
InChIInChI=1S/C14H18BrF3N2O2/c1-19-4-6-20(7-5-19)8-9-21-13-3-2-11(10-12(13)15)22-14(16,17)18/h2-3,10H,4-9H2,1H3
InChIKeyNDDHBOFWGHPBDN-UHFFFAOYSA-N
XLogP2.97
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.21
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-(trifluoromethyl)piperidine
CID 171115652
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-4-methylpiperazine
CID 171115502
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
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
1-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]pyrrolidine
CID 171115484
1-[2-[2-bromo-5-(trifluoromethoxy)phenoxy]ethyl]piperidine-4-carbonitrile
CID 171115466
[5-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 82889010
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-4-methylpiperazine
CID 2994821
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-ethylpiperazine
CID 973313
tert-butyl (3S)-4-[3-[2-bromo-4-(trifluoromethoxy)phenoxy]propyl]-3-methylpiperazine-1-carboxylate
CID 171115693

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine (CID 171115656) is 1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine is CN1CCN(CCOc2ccc(OC(F)(F)F)cc2Br)CC1.
What is the InChIKey of 1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine?
The InChIKey is NDDHBOFWGHPBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O2/c1-19-4-6-20(7-5-19)8-9-21-13-3-2-11(10-12(13)15)22-14(16,17)18/h2-3,10H,4-9H2,1H3.
What are the key properties of 1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine?
1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine has a molecular weight of 383.21 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-4-methylpiperazine is sourced from PubChem (CID 171115656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).