3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol

C15H20F2N2O — CID 171297673

IUPAC3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1
InChIInChI=1S/C15H20F2N2O/c1-10(2)7-13(19-5-3-18-4-6-19)15-12(17)8-11(16)9-14(15)20/h8-9,13,18,20H,1,3-7H2,2H3/t13-/m0/s1
InChIKeyZIJHUOGEEHOJOX-ZDUSSCGKSA-N
MW282.33 g/mol
LogP2.58
Rot. Bonds4

About 3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol

3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171297673) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171297673
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1
InChIInChI=1S/C15H20F2N2O/c1-10(2)7-13(19-5-3-18-4-6-19)15-12(17)8-11(16)9-14(15)20/h8-9,13,18,20H,1,3-7H2,2H3/t13-/m0/s1
InChIKeyZIJHUOGEEHOJOX-ZDUSSCGKSA-N
XLogP2.58
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.58
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

1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648
3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300143
1-[(1S)-1-(2,4-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273180
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
2-chloro-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299712
2-bromo-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298153
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875
1-[(1R)-3-methyl-1-(2,4,6-trimethylphenyl)but-3-enyl]piperazine
CID 171290602
4-fluoro-3-hydroxy-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171298594

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (CID 171297673) is 3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is C=C(C)C[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1.
What is the InChIKey of 3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is ZIJHUOGEEHOJOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-10(2)7-13(19-5-3-18-4-6-19)15-12(17)8-11(16)9-14(15)20/h8-9,13,18,20H,1,3-7H2,2H3/t13-/m0/s1.
What are the key properties of 3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 282.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171297673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).