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

C12H15F3N2O — CID 171273073

IUPAC2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol
SMILESOc1c(F)cccc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H15F3N2O/c13-9-3-1-2-8(11(9)18)10(12(14)15)17-6-4-16-5-7-17/h1-3,10,12,16,18H,4-7H2/t10-/m1/s1
InChIKeyLMLLKZBACDLMHF-SNVBAGLBSA-N
MW260.26 g/mol
LogP1.74
Rot. Bonds3

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

2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol (PubChem CID 171273073) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol
PubChem CID171273073
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol
SMILESOc1c(F)cccc1[C@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H15F3N2O/c13-9-3-1-2-8(11(9)18)10(12(14)15)17-6-4-16-5-7-17/h1-3,10,12,16,18H,4-7H2/t10-/m1/s1
InChIKeyLMLLKZBACDLMHF-SNVBAGLBSA-N
XLogP1.74
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.74
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

2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-6-ethoxyphenol
CID 171296627
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171175032
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
CID 171297604
2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175021
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol;hydrochloride
CID 171175033
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171168242
1-[(1S)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171292615
1-[(1R)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171279993
1-[(1R)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279994
2-fluoro-6-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173408
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302352

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol?
The IUPAC name of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol (CID 171273073) is 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol.
What is the SMILES notation for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol?
The canonical SMILES for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol is Oc1c(F)cccc1[C@H](C(F)F)N1CCNCC1.
What is the InChIKey of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol?
The InChIKey is LMLLKZBACDLMHF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-9-3-1-2-8(11(9)18)10(12(14)15)17-6-4-16-5-7-17/h1-3,10,12,16,18H,4-7H2/t10-/m1/s1.
What are the key properties of 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol?
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol has a molecular weight of 260.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol is sourced from PubChem (CID 171273073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).