1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine

C13H16BrF3N2 — CID 61287958

IUPAC1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(CCBr)CC2)c1
InChIInChI=1S/C13H16BrF3N2/c14-4-5-18-6-8-19(9-7-18)12-3-1-2-11(10-12)13(15,16)17/h1-3,10H,4-9H2
InChIKeyCIELPRVHGQVSJY-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.22
Rot. Bonds3

About 1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine

1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 61287958) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID61287958
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESFC(F)(F)c1cccc(N2CCN(CCBr)CC2)c1
InChIInChI=1S/C13H16BrF3N2/c14-4-5-18-6-8-19(9-7-18)12-3-1-2-11(10-12)13(15,16)17/h1-3,10H,4-9H2
InChIKeyCIELPRVHGQVSJY-UHFFFAOYSA-N
XLogP3.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 77051345
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine (CID 61287958) is 1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine is FC(F)(F)c1cccc(N2CCN(CCBr)CC2)c1.
What is the InChIKey of 1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is CIELPRVHGQVSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c14-4-5-18-6-8-19(9-7-18)12-3-1-2-11(10-12)13(15,16)17/h1-3,10H,4-9H2.
What are the key properties of 1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 337.18 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 61287958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).