3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride

C13H21Cl2FN2O — CID 171300875

IUPAC3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCc1ccc(F)c([C@@H](C)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C13H19FN2O.2ClH/c1-9-3-4-11(14)12(13(9)17)10(2)16-7-5-15-6-8-16;;/h3-4,10,15,17H,5-8H2,1-2H3;2*1H/t10-;;/m1../s1
InChIKeyUWZUFSLSVBUMLB-YQFADDPSSA-N
MW311.23 g/mol
LogP2.65
Rot. Bonds2

About 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride

3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171300875) has the molecular formula C13H21Cl2FN2O and a molecular weight of 311.23 g/mol. Its IUPAC name is 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171300875
Molecular FormulaC13H21Cl2FN2O
Molecular Weight311.23 g/mol
Exact Mass310.10
IUPAC Name3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCc1ccc(F)c([C@@H](C)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C13H19FN2O.2ClH/c1-9-3-4-11(14)12(13(9)17)10(2)16-7-5-15-6-8-16;;/h3-4,10,15,17H,5-8H2,1-2H3;2*1H/t10-;;/m1../s1
InChIKeyUWZUFSLSVBUMLB-YQFADDPSSA-N
XLogP2.65
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.65
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

3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
3-fluoro-6-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298401
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
CID 171300893
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409
3-bromo-6-fluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299955
1-[(1R)-1-(2,3,6-trifluorophenyl)ethyl]piperazine
CID 171169947
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886
4-fluoro-3-hydroxy-2-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 171301034
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)ethyl]piperazine
CID 171165963
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171300875) is 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cc1ccc(F)c([C@@H](C)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is UWZUFSLSVBUMLB-YQFADDPSSA-N. The full InChI is InChI=1S/C13H19FN2O.2ClH/c1-9-3-4-11(14)12(13(9)17)10(2)16-7-5-15-6-8-16;;/h3-4,10,15,17H,5-8H2,1-2H3;2*1H/t10-;;/m1../s1.
What are the key properties of 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 311.23 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171300875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).