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

C13H17BrF2N2 — CID 171163112

IUPAC1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine
SMILESFCC[C@@H](c1ccc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2/c14-10-1-2-11(12(16)9-10)13(3-4-15)18-7-5-17-6-8-18/h1-2,9,13,17H,3-8H2/t13-/m0/s1
InChIKeyLSKUTAGETXIBDQ-ZDUSSCGKSA-N
MW319.19 g/mol
LogP2.89
Rot. Bonds4

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

1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine (PubChem CID 171163112) has the molecular formula C13H17BrF2N2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine
PubChem CID171163112
Molecular FormulaC13H17BrF2N2
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine
SMILESFCC[C@@H](c1ccc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2/c14-10-1-2-11(12(16)9-10)13(3-4-15)18-7-5-17-6-8-18/h1-2,9,13,17H,3-8H2/t13-/m0/s1
InChIKeyLSKUTAGETXIBDQ-ZDUSSCGKSA-N
XLogP2.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(4-bromo-2-chlorophenyl)-3-fluoropropyl]piperazine
CID 171164041
1-[(1R)-1-(4-chloro-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171169195
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine
CID 171165155
1-[(1S)-3-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171165308
1-[(1S)-1-(4-bromo-2-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171163073
1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
CID 171163975
1-[(1R)-3-fluoro-1-(2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171168334
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
CID 171165667
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropyl]piperazine
CID 171169042
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163964

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine (CID 171163112) is 1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine is FCC[C@@H](c1ccc(Br)cc1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine?
The InChIKey is LSKUTAGETXIBDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17BrF2N2/c14-10-1-2-11(12(16)9-10)13(3-4-15)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-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine?
1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine has a molecular weight of 319.19 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine is sourced from PubChem (CID 171163112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).