1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine

C14H18BrFN2 — CID 171164539

IUPAC1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cc(Br)cc(C)c1F)N1CCNCC1
InChIInChI=1S/C14H18BrFN2/c1-3-13(18-6-4-17-5-7-18)12-9-11(15)8-10(2)14(12)16/h3,8-9,13,17H,1,4-7H2,2H3/t13-/m0/s1
InChIKeyXQWZJBQSTPUOGH-ZDUSSCGKSA-N
MW313.21 g/mol
LogP3.03
Rot. Bonds3

About 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine

1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine (PubChem CID 171164539) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
PubChem CID171164539
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC Name1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cc(Br)cc(C)c1F)N1CCNCC1
InChIInChI=1S/C14H18BrFN2/c1-3-13(18-6-4-17-5-7-18)12-9-11(15)8-10(2)14(12)16/h3,8-9,13,17H,1,4-7H2,2H3/t13-/m0/s1
InChIKeyXQWZJBQSTPUOGH-ZDUSSCGKSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.03
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-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169928
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171169920
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171165086
2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline
CID 171273514
1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine
CID 171169438
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)butyl]piperazine
CID 171164555
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine
CID 171179509
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171164566
1-[(1S)-1-(4-fluoro-2-methylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171275255
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164572
4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol
CID 171299398
4-bromo-2-methoxy-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171294673

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine (CID 171164539) is 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine is C=C[C@@H](c1cc(Br)cc(C)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine?
The InChIKey is XQWZJBQSTPUOGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BrFN2/c1-3-13(18-6-4-17-5-7-18)12-9-11(15)8-10(2)14(12)16/h3,8-9,13,17H,1,4-7H2,2H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine?
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine has a molecular weight of 313.21 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine is sourced from PubChem (CID 171164539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).