2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol

C12H16ClFN2O — CID 171297795

IUPAC2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
SMILESC[C@@H](c1ccc(F)c(Cl)c1O)N1CCNCC1
InChIInChI=1S/C12H16ClFN2O/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/t8-/m0/s1
InChIKeyVAUMDQAQDVIALN-QMMMGPOBSA-N
MW258.72 g/mol
LogP2.15
Rot. Bonds2

About 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol

2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol (PubChem CID 171297795) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
PubChem CID171297795
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
SMILESC[C@@H](c1ccc(F)c(Cl)c1O)N1CCNCC1
InChIInChI=1S/C12H16ClFN2O/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/t8-/m0/s1
InChIKeyVAUMDQAQDVIALN-QMMMGPOBSA-N
XLogP2.15
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 52.15
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-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300275
1-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]piperazine
CID 131320342
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297800
2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
2-chloro-6-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171297813
1-[1-(2,3,4-trifluorophenyl)ethyl]piperazine
CID 82478371
2-chloro-6-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171297812
2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171300291
3,6-difluoro-2-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171300074
2-chloro-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol;dihydrochloride
CID 171297826
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-[(1S)-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol (CID 171297795) is 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol is C[C@@H](c1ccc(F)c(Cl)c1O)N1CCNCC1.
What is the InChIKey of 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol?
The InChIKey is VAUMDQAQDVIALN-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16ClFN2O/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/t8-/m0/s1.
What are the key properties of 2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol?
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol has a molecular weight of 258.72 g/mol, XLogP of 2.15, 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-[(1S)-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).