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

C12H18Cl3FN2O — CID 171300275

IUPAC2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESC[C@H](c1ccc(F)c(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H16ClFN2O.2ClH/c1-8(16-6-4-15-5-7-16)9-2-3-10(14)11(13)12(9)17;;/h2-3,8,15,17H,4-7H2,1H3;2*1H/t8-;;/m1../s1
InChIKeyOWBXDWJMDVINAN-YCBDHFTFSA-N
MW331.65 g/mol
LogP2.99
Rot. Bonds2

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

2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171300275) has the molecular formula C12H18Cl3FN2O and a molecular weight of 331.65 g/mol. Its IUPAC name is 2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171300275
Molecular FormulaC12H18Cl3FN2O
Molecular Weight331.65 g/mol
Exact Mass330.05
IUPAC Name2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESC[C@H](c1ccc(F)c(Cl)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C12H16ClFN2O.2ClH/c1-8(16-6-4-15-5-7-16)9-2-3-10(14)11(13)12(9)17;;/h2-3,8,15,17H,4-7H2,1H3;2*1H/t8-;;/m1../s1
InChIKeyOWBXDWJMDVINAN-YCBDHFTFSA-N
XLogP2.99
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.65
LogP ≤ 52.99
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-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171297795
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297800
1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]piperazine
CID 131320342
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171297812
2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
CID 171297826
2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
1-[1-(2,3,4-trifluorophenyl)ethyl]piperazine
CID 82478371
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171300275) is 2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is C[C@H](c1ccc(F)c(Cl)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is OWBXDWJMDVINAN-YCBDHFTFSA-N. The full InChI is InChI=1S/C12H16ClFN2O.2ClH/c1-8(16-6-4-15-5-7-16)9-2-3-10(14)11(13)12(9)17;;/h2-3,8,15,17H,4-7H2,1H3;2*1H/t8-;;/m1../s1.
What are the key properties of 2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride?
2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 331.65 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171300275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).