1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine

C13H17BrClFN2 — CID 171163975

IUPAC1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
SMILESFCC[C@@H](c1ccc(Cl)cc1Br)N1CCNCC1
InChIInChI=1S/C13H17BrClFN2/c14-12-9-10(15)1-2-11(12)13(3-4-16)18-7-5-17-6-8-18/h1-2,9,13,17H,3-8H2/t13-/m0/s1
InChIKeyQRURIONUSQNGLR-ZDUSSCGKSA-N
MW335.65 g/mol
LogP3.41
Rot. Bonds4

About 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine

1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine (PubChem CID 171163975) has the molecular formula C13H17BrClFN2 and a molecular weight of 335.65 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
PubChem CID171163975
Molecular FormulaC13H17BrClFN2
Molecular Weight335.65 g/mol
Exact Mass334.02
IUPAC Name1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
SMILESFCC[C@@H](c1ccc(Cl)cc1Br)N1CCNCC1
InChIInChI=1S/C13H17BrClFN2/c14-12-9-10(15)1-2-11(12)13(3-4-16)18-7-5-17-6-8-18/h1-2,9,13,17H,3-8H2/t13-/m0/s1
InChIKeyQRURIONUSQNGLR-ZDUSSCGKSA-N
XLogP3.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.65
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181808
1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163964
1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171169392
1-[(1R)-1-(4-chloro-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171169195
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
CID 171169042
4-chloro-2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]phenol
CID 171167978
1-[(1S)-1-(4-bromo-2-chlorophenyl)-3-fluoropropyl]piperazine
CID 171164041
1-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170804
1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171163112
1-[(1S)-1-(2-chloro-5-fluorophenyl)-3-fluoropropyl]piperazine
CID 171164488
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine
CID 171305248
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride
CID 171167246

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine (CID 171163975) is 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine is FCC[C@@H](c1ccc(Cl)cc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine?
The InChIKey is QRURIONUSQNGLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17BrClFN2/c14-12-9-10(15)1-2-11(12)13(3-4-16)18-7-5-17-6-8-18/h1-2,9,13,17H,3-8H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine?
1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine has a molecular weight of 335.65 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine is sourced from PubChem (CID 171163975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).