1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine

C13H15BrF2N2 — CID 171165086

IUPAC1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C13H15BrF2N2/c1-2-12(18-5-3-17-4-6-18)13-10(15)7-9(14)8-11(13)16/h2,7-8,12,17H,1,3-6H2/t12-/m0/s1
InChIKeyNEUCWUIAWAMYHJ-LBPRGKRZSA-N
MW317.18 g/mol
LogP2.86
Rot. Bonds3

About 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine

1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine (PubChem CID 171165086) has the molecular formula C13H15BrF2N2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine
PubChem CID171165086
Molecular FormulaC13H15BrF2N2
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1
InChIInChI=1S/C13H15BrF2N2/c1-2-12(18-5-3-17-4-6-18)13-10(15)7-9(14)8-11(13)16/h2,7-8,12,17H,1,3-6H2/t12-/m0/s1
InChIKeyNEUCWUIAWAMYHJ-LBPRGKRZSA-N
XLogP2.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-chloro-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171172260
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297640
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
CID 171164539
1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169964
1-[(1S)-1-(4-bromo-3-fluorophenyl)prop-2-enyl]piperazine
CID 171163518
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169928
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171170440
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
CID 171171552
1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171165187
2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline
CID 171273514
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166634

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine (CID 171165086) is 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine is C=C[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine?
The InChIKey is NEUCWUIAWAMYHJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15BrF2N2/c1-2-12(18-5-3-17-4-6-18)13-10(15)7-9(14)8-11(13)16/h2,7-8,12,17H,1,3-6H2/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine?
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine has a molecular weight of 317.18 g/mol, XLogP of 2.86, 3 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-2,6-difluorophenyl)prop-2-enyl]piperazine is sourced from PubChem (CID 171165086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).