2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol

C13H16F2N2O — CID 171297559

IUPAC2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
SMILESC=C[C@@H](c1ccc(F)c(F)c1O)N1CCNCC1
InChIInChI=1S/C13H16F2N2O/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(14)12(15)13(9)18/h2-4,11,16,18H,1,5-8H2/t11-/m0/s1
InChIKeyRZKXWVAOFGHHDJ-NSHDSACASA-N
MW254.28 g/mol
LogP1.80
Rot. Bonds3

About 2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol

2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol (PubChem CID 171297559) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol.

Molecular Properties

Compound Name2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
PubChem CID171297559
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
SMILESC=C[C@@H](c1ccc(F)c(F)c1O)N1CCNCC1
InChIInChI=1S/C13H16F2N2O/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(14)12(15)13(9)18/h2-4,11,16,18H,1,5-8H2/t11-/m0/s1
InChIKeyRZKXWVAOFGHHDJ-NSHDSACASA-N
XLogP1.80
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.80
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

2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297800
2,3-difluoro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300046
1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169964
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine
CID 171162999
1-[(1R)-1-(2-fluorophenyl)prop-2-enyl]piperazine
CID 102231371
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171163000
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300759
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171301038
4-fluoro-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171168152
2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131622980
2-fluoro-4-methyl-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300679
2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171288588

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol?
The IUPAC name of 2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol (CID 171297559) is 2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol.
What is the SMILES notation for 2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol?
The canonical SMILES for 2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol is C=C[C@@H](c1ccc(F)c(F)c1O)N1CCNCC1.
What is the InChIKey of 2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol?
The InChIKey is RZKXWVAOFGHHDJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(14)12(15)13(9)18/h2-4,11,16,18H,1,5-8H2/t11-/m0/s1.
What are the key properties of 2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol?
2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol has a molecular weight of 254.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol is sourced from PubChem (CID 171297559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).