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

C12H16F2N2O — CID 171300074

IUPAC3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
SMILESC[C@H](c1c(F)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C12H16F2N2O/c1-8(16-6-4-15-5-7-16)11-9(13)2-3-10(14)12(11)17/h2-3,8,15,17H,4-7H2,1H3/t8-/m1/s1
InChIKeyDHPAXWHZENTGAD-MRVPVSSYSA-N
MW242.27 g/mol
LogP1.64
Rot. Bonds2

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

3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol (PubChem CID 171300074) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
PubChem CID171300074
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
SMILESC[C@H](c1c(F)ccc(F)c1O)N1CCNCC1
InChIInChI=1S/C12H16F2N2O/c1-8(16-6-4-15-5-7-16)11-9(13)2-3-10(14)12(11)17/h2-3,8,15,17H,4-7H2,1H3/t8-/m1/s1
InChIKeyDHPAXWHZENTGAD-MRVPVSSYSA-N
XLogP1.64
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.64
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

3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300875
3-bromo-6-fluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299955
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 171301034
1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
CID 171169947
3,6-difluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300076
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,6-difluorophenol;dihydrochloride
CID 171297630
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
CID 171165963
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
CID 171297604
1-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171163132
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol (CID 171300074) is 3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol is C[C@H](c1c(F)ccc(F)c1O)N1CCNCC1.
What is the InChIKey of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol?
The InChIKey is DHPAXWHZENTGAD-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-8(16-6-4-15-5-7-16)11-9(13)2-3-10(14)12(11)17/h2-3,8,15,17H,4-7H2,1H3/t8-/m1/s1.
What are the key properties of 3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol?
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol has a molecular weight of 242.27 g/mol, XLogP of 1.64, 2 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-ylethyl]phenol is sourced from PubChem (CID 171300074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).