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

C12H15BrF2N2 — CID 171169983

IUPAC1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
SMILESC[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2/c1-8(17-6-4-16-5-7-17)11-10(14)3-2-9(13)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m1/s1
InChIKeySKYYTQKUIMJJOV-MRVPVSSYSA-N
MW305.17 g/mol
LogP2.69
Rot. Bonds2

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

1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine (PubChem CID 171169983) has the molecular formula C12H15BrF2N2 and a molecular weight of 305.17 g/mol. Its IUPAC name is 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
PubChem CID171169983
Molecular FormulaC12H15BrF2N2
Molecular Weight305.17 g/mol
Exact Mass304.04
IUPAC Name1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
SMILESC[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2/c1-8(17-6-4-16-5-7-17)11-10(14)3-2-9(13)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m1/s1
InChIKeySKYYTQKUIMJJOV-MRVPVSSYSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.69
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-(2,3,6-trifluorophenyl)ethyl]piperazine
CID 171169947
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
CID 171165963
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171170095
3-bromo-6-fluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299955
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
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;hydrochloride
CID 171164728
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277709
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171290316
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine?
The IUPAC name of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine (CID 171169983) is 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine is C[C@H](c1c(F)ccc(Br)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine?
The InChIKey is SKYYTQKUIMJJOV-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15BrF2N2/c1-8(17-6-4-16-5-7-17)11-10(14)3-2-9(13)12(11)15/h2-3,8,16H,4-7H2,1H3/t8-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine?
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine has a molecular weight of 305.17 g/mol, XLogP of 2.69, 2 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)ethyl]piperazine is sourced from PubChem (CID 171169983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).