1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine

C13H15BrClF3N2 — CID 107083009

IUPAC1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFC(F)(F)CN1CCN(c2ccc(Cl)cc2CBr)CC1
InChIInChI=1S/C13H15BrClF3N2/c14-8-10-7-11(15)1-2-12(10)20-5-3-19(4-6-20)9-13(16,17)18/h1-2,7H,3-6,8-9H2
InChIKeyYPYFNTOSPSLZGM-UHFFFAOYSA-N
MW371.63 g/mol
LogP3.92
Rot. Bonds3

About 1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 107083009) has the molecular formula C13H15BrClF3N2 and a molecular weight of 371.63 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID107083009
Molecular FormulaC13H15BrClF3N2
Molecular Weight371.63 g/mol
Exact Mass370.01
IUPAC Name1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESFC(F)(F)CN1CCN(c2ccc(Cl)cc2CBr)CC1
InChIInChI=1S/C13H15BrClF3N2/c14-8-10-7-11(15)1-2-12(10)20-5-3-19(4-6-20)9-13(16,17)18/h1-2,7H,3-6,8-9H2
InChIKeyYPYFNTOSPSLZGM-UHFFFAOYSA-N
XLogP3.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.63
LogP ≤ 53.92
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

5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 62969105
2-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanamine
CID 63784808
[3-fluoro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]methanol
CID 62966483
2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane
CID 114279392
4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine
CID 107085295
7-[2-(bromomethyl)-4-chlorophenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 107083183
1-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]propan-2-amine
CID 114860423
2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 104834492
1-[2-chloro-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-N-methylmethanamine
CID 62967711
1-[5-chloro-2-(4-propylpiperazin-1-yl)phenyl]propan-2-amine
CID 114860414
5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde
CID 114844362
N-(4-chloro-2-fluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 43785130

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 107083009) is 1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine is FC(F)(F)CN1CCN(c2ccc(Cl)cc2CBr)CC1.
What is the InChIKey of 1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is YPYFNTOSPSLZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClF3N2/c14-8-10-7-11(15)1-2-12(10)20-5-3-19(4-6-20)9-13(16,17)18/h1-2,7H,3-6,8-9H2.
What are the key properties of 1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 371.63 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 107083009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).