1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine

C14H17BrF4N2 — CID 170456570

IUPAC1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFc1ccc(CCN2CCN(CC(F)(F)F)CC2)cc1Br
InChIInChI=1S/C14H17BrF4N2/c15-12-9-11(1-2-13(12)16)3-4-20-5-7-21(8-6-20)10-14(17,18)19/h1-2,9H,3-8,10H2
InChIKeyOZJKAINIRKMYPH-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.31
Rot. Bonds4

About 1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 170456570) has the molecular formula C14H17BrF4N2 and a molecular weight of 369.20 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID170456570
Molecular FormulaC14H17BrF4N2
Molecular Weight369.20 g/mol
Exact Mass368.05
IUPAC Name1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFc1ccc(CCN2CCN(CC(F)(F)F)CC2)cc1Br
InChIInChI=1S/C14H17BrF4N2/c15-12-9-11(1-2-13(12)16)3-4-20-5-7-21(8-6-20)10-14(17,18)19/h1-2,9H,3-8,10H2
InChIKeyOZJKAINIRKMYPH-UHFFFAOYSA-N
XLogP3.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 170456570) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine is Fc1ccc(CCN2CCN(CC(F)(F)F)CC2)cc1Br.
What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is OZJKAINIRKMYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF4N2/c15-12-9-11(1-2-13(12)16)3-4-20-5-7-21(8-6-20)10-14(17,18)19/h1-2,9H,3-8,10H2.
What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 369.20 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 170456570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).