1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine

C13H14BrF5N2 — CID 171164711

IUPAC1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
SMILESFc1ccc(Br)c(F)c1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H14BrF5N2/c14-8-1-2-9(15)11(12(8)16)10(7-13(17,18)19)21-5-3-20-4-6-21/h1-2,10,20H,3-7H2/t10-/m0/s1
InChIKeyFKPOVNPUAIQUJR-JTQLQIEISA-N
MW373.16 g/mol
LogP3.63
Rot. Bonds3

About 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine

1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine (PubChem CID 171164711) has the molecular formula C13H14BrF5N2 and a molecular weight of 373.16 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
PubChem CID171164711
Molecular FormulaC13H14BrF5N2
Molecular Weight373.16 g/mol
Exact Mass372.03
IUPAC Name1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
SMILESFc1ccc(Br)c(F)c1[C@H](CC(F)(F)F)N1CCNCC1
InChIInChI=1S/C13H14BrF5N2/c14-8-1-2-9(15)11(12(8)16)10(7-13(17,18)19)21-5-3-20-4-6-21/h1-2,10,20H,3-7H2/t10-/m0/s1
InChIKeyFKPOVNPUAIQUJR-JTQLQIEISA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.16
LogP ≤ 53.63
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)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303664
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160
(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-difluoropropyl]piperazine;hydrochloride
CID 171179550
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290316
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
(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-[(1R)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171172120
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171166857
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172311

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine (CID 171164711) is 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine is Fc1ccc(Br)c(F)c1[C@H](CC(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine?
The InChIKey is FKPOVNPUAIQUJR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14BrF5N2/c14-8-1-2-9(15)11(12(8)16)10(7-13(17,18)19)21-5-3-20-4-6-21/h1-2,10,20H,3-7H2/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine?
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine has a molecular weight of 373.16 g/mol, XLogP of 3.63, 3 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)-3,3,3-trifluoropropyl]piperazine is sourced from PubChem (CID 171164711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).