1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride

C13H16BrClF4N2 — CID 171179550

IUPAC1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(Br)c(F)c1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C13H15BrF4N2.ClH/c14-8-1-2-9(15)12(13(8)18)10(7-11(16)17)20-5-3-19-4-6-20;/h1-2,10-11,19H,3-7H2;1H/t10-;/m0./s1
InChIKeyBAAWEKUHKGXCGT-PPHPATTJSA-N
MW391.63 g/mol
LogP3.75
Rot. Bonds4

About 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride

1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride (PubChem CID 171179550) has the molecular formula C13H16BrClF4N2 and a molecular weight of 391.63 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
PubChem CID171179550
Molecular FormulaC13H16BrClF4N2
Molecular Weight391.63 g/mol
Exact Mass390.01
IUPAC Name1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
SMILESCl.Fc1ccc(Br)c(F)c1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C13H15BrF4N2.ClH/c14-8-1-2-9(15)12(13(8)18)10(7-11(16)17)20-5-3-19-4-6-20;/h1-2,10-11,19H,3-7H2;1H/t10-;/m0./s1
InChIKeyBAAWEKUHKGXCGT-PPHPATTJSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171180623
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173643
(4S)-4-(3-bromo-2,6-difluorophenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174419
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171277712
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290316
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277709
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171164728

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride (CID 171179550) is 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride is Cl.Fc1ccc(Br)c(F)c1[C@H](CC(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
The InChIKey is BAAWEKUHKGXCGT-PPHPATTJSA-N. The full InChI is InChI=1S/C13H15BrF4N2.ClH/c14-8-1-2-9(15)12(13(8)18)10(7-11(16)17)20-5-3-19-4-6-20;/h1-2,10-11,19H,3-7H2;1H/t10-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride?
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride has a molecular weight of 391.63 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride is sourced from PubChem (CID 171179550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).