3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol

C13H18F2N2O — CID 171300076

IUPAC3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
SMILESCC[C@H](c1c(F)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C13H18F2N2O/c1-2-11(17-7-5-16-6-8-17)12-9(14)3-4-10(15)13(12)18/h3-4,11,16,18H,2,5-8H2,1H3/t11-/m1/s1
InChIKeyXUOJLBDGZXTTDD-LLVKDONJSA-N
MW256.30 g/mol
LogP2.03
Rot. Bonds3

About 3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol

3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol (PubChem CID 171300076) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
PubChem CID171300076
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
SMILESCC[C@H](c1c(F)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C13H18F2N2O/c1-2-11(17-7-5-16-6-8-17)12-9(14)3-4-10(15)13(12)18/h3-4,11,16,18H,2,5-8H2,1H3/t11-/m1/s1
InChIKeyXUOJLBDGZXTTDD-LLVKDONJSA-N
XLogP2.03
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297957
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300436
6-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171299477
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171301037
1-[(1R)-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290288
3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171166493
2-bromo-3-fluoro-6-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300556
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300463
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol (CID 171300076) is 3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol is CC[C@H](c1c(F)ccc(F)c1O)N1CCNCC1.
What is the InChIKey of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol?
The InChIKey is XUOJLBDGZXTTDD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-2-11(17-7-5-16-6-8-17)12-9(14)3-4-10(15)13(12)18/h3-4,11,16,18H,2,5-8H2,1H3/t11-/m1/s1.
What are the key properties of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol?
3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol has a molecular weight of 256.30 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171300076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).