1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine

C13H15BrF4N2 — CID 171176160

IUPAC1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
SMILESFc1ccc(Br)c(F)c1[C@@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C13H15BrF4N2/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/t10-/m1/s1
InChIKeyUETBBCNJDWKRBJ-SNVBAGLBSA-N
MW355.17 g/mol
LogP3.33
Rot. Bonds4

About 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine

1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine (PubChem CID 171176160) has the molecular formula C13H15BrF4N2 and a molecular weight of 355.17 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
PubChem CID171176160
Molecular FormulaC13H15BrF4N2
Molecular Weight355.17 g/mol
Exact Mass354.04
IUPAC Name1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
SMILESFc1ccc(Br)c(F)c1[C@@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C13H15BrF4N2/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/t10-/m1/s1
InChIKeyUETBBCNJDWKRBJ-SNVBAGLBSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.17
LogP ≤ 53.33
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-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179550
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171180623
(3R)-3-(3-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173643
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
(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-difluoroethyl]piperazine
CID 171290317
1-[(1R)-1-(3-bromo-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175772
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171170095

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine?
The IUPAC name of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine (CID 171176160) is 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine is Fc1ccc(Br)c(F)c1[C@@H](CC(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine?
The InChIKey is UETBBCNJDWKRBJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15BrF4N2/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/t10-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine?
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine has a molecular weight of 355.17 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine is sourced from PubChem (CID 171176160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).