4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol

C14H16BrF3N2O — CID 171299398

IUPAC4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol
SMILESC=C[C@@H](c1cc(Br)cc(C(F)(F)F)c1O)N1CCNCC1
InChIInChI=1S/C14H16BrF3N2O/c1-2-12(20-5-3-19-4-6-20)10-7-9(15)8-11(13(10)21)14(16,17)18/h2,7-8,12,19,21H,1,3-6H2/t12-/m0/s1
InChIKeyPZNOEPFDUAPIPJ-LBPRGKRZSA-N
MW365.19 g/mol
LogP3.31
Rot. Bonds3

About 4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol

4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol (PubChem CID 171299398) has the molecular formula C14H16BrF3N2O and a molecular weight of 365.19 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol
PubChem CID171299398
Molecular FormulaC14H16BrF3N2O
Molecular Weight365.19 g/mol
Exact Mass364.04
IUPAC Name4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol
SMILESC=C[C@@H](c1cc(Br)cc(C(F)(F)F)c1O)N1CCNCC1
InChIInChI=1S/C14H16BrF3N2O/c1-2-12(20-5-3-19-4-6-20)10-7-9(15)8-11(13(10)21)14(16,17)18/h2,7-8,12,19,21H,1,3-6H2/t12-/m0/s1
InChIKeyPZNOEPFDUAPIPJ-LBPRGKRZSA-N
XLogP3.31
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-methoxy-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171294673
1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171165187
4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride
CID 171301895
4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride
CID 171301901
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine
CID 171164539
2,4-dibromo-6-[(1S)-1-piperazin-1-ylprop-2-enyl]aniline
CID 171273514
1-[(1R)-1-(5-bromo-2-fluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169928
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171280542
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171166146
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171291588
2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride
CID 171299039
3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171298799

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol?
The IUPAC name of 4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol (CID 171299398) is 4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol.
What is the SMILES notation for 4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol?
The canonical SMILES for 4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol is C=C[C@@H](c1cc(Br)cc(C(F)(F)F)c1O)N1CCNCC1.
What is the InChIKey of 4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol?
The InChIKey is PZNOEPFDUAPIPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16BrF3N2O/c1-2-12(20-5-3-19-4-6-20)10-7-9(15)8-11(13(10)21)14(16,17)18/h2,7-8,12,19,21H,1,3-6H2/t12-/m0/s1.
What are the key properties of 4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol?
4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol has a molecular weight of 365.19 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol is sourced from PubChem (CID 171299398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).