1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine

C15H20BrF3N2O — CID 90257804

IUPAC1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFC(F)(F)CN1CCN(CCOCc2ccccc2Br)CC1
InChIInChI=1S/C15H20BrF3N2O/c16-14-4-2-1-3-13(14)11-22-10-9-20-5-7-21(8-6-20)12-15(17,18)19/h1-4H,5-12H2
InChIKeyQKJFEAOLFRSJJM-UHFFFAOYSA-N
MW381.24 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 90257804) has the molecular formula C15H20BrF3N2O and a molecular weight of 381.24 g/mol. Its IUPAC name is 1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID90257804
Molecular FormulaC15H20BrF3N2O
Molecular Weight381.24 g/mol
Exact Mass380.07
IUPAC Name1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFC(F)(F)CN1CCN(CCOCc2ccccc2Br)CC1
InChIInChI=1S/C15H20BrF3N2O/c16-14-4-2-1-3-13(14)11-22-10-9-20-5-7-21(8-6-20)12-15(17,18)19/h1-4H,5-12H2
InChIKeyQKJFEAOLFRSJJM-UHFFFAOYSA-N
XLogP3.15
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 90257804) is 1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine is FC(F)(F)CN1CCN(CCOCc2ccccc2Br)CC1.
What is the InChIKey of 1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is QKJFEAOLFRSJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O/c16-14-4-2-1-3-13(14)11-22-10-9-20-5-7-21(8-6-20)12-15(17,18)19/h1-4H,5-12H2.
What are the key properties of 1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 381.24 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-bromophenyl)methoxy]ethyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 90257804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).