1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine

C15H20BrF3N2O — CID 70202671

IUPAC1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine
SMILESFC(F)(F)COc1ccccc1N1CCN(CCCBr)CC1
InChIInChI=1S/C15H20BrF3N2O/c16-6-3-7-20-8-10-21(11-9-20)13-4-1-2-5-14(13)22-12-15(17,18)19/h1-2,4-5H,3,6-12H2
InChIKeyFPGCIEJQYIPOEI-UHFFFAOYSA-N
MW381.24 g/mol
LogP3.53
Rot. Bonds6

About 1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine

1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine (PubChem CID 70202671) has the molecular formula C15H20BrF3N2O and a molecular weight of 381.24 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine.

Molecular Properties

Compound Name1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine
PubChem CID70202671
Molecular FormulaC15H20BrF3N2O
Molecular Weight381.24 g/mol
Exact Mass380.07
IUPAC Name1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine
SMILESFC(F)(F)COc1ccccc1N1CCN(CCCBr)CC1
InChIInChI=1S/C15H20BrF3N2O/c16-6-3-7-20-8-10-21(11-9-20)13-4-1-2-5-14(13)22-12-15(17,18)19/h1-2,4-5H,3,6-12H2
InChIKeyFPGCIEJQYIPOEI-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10390763
3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione
CID 11554265
5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride
CID 172652679
1-benzyl-5,6-dimethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride
CID 70202757
5-methyl-1-thiophen-2-yl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride
CID 70202347
1-benzyl-5-ethyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione
CID 70201571
1-(2,2-dimethyl-3-phenylmethoxypropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine
CID 70202011
8-chloro-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxylic acid
CID 10673603
4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butan-1-amine
CID 51357649
3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1-(2-trimethylsilylethoxymethyl)pyrimidine-2,4-dione
CID 15840655
1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]piperidine-2,6-dione
CID 11683423
1-(furan-3-ylmethyl)-5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione
CID 70201941

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine?
The IUPAC name of 1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine (CID 70202671) is 1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine.
What is the SMILES notation for 1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine?
The canonical SMILES for 1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine is FC(F)(F)COc1ccccc1N1CCN(CCCBr)CC1.
What is the InChIKey of 1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine?
The InChIKey is FPGCIEJQYIPOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O/c16-6-3-7-20-8-10-21(11-9-20)13-4-1-2-5-14(13)22-12-15(17,18)19/h1-2,4-5H,3,6-12H2.
What are the key properties of 1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine?
1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine has a molecular weight of 381.24 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine is sourced from PubChem (CID 70202671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).