2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol

C13H18ClFN2O — CID 7380586

IUPAC2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCC[C@H]1CNCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H18ClFN2O/c14-12-2-1-3-13(15)11(12)9-17-6-5-16-8-10(17)4-7-18/h1-3,10,16,18H,4-9H2/t10-/m0/s1
InChIKeyXEVOTRDYGJQNRJ-JTQLQIEISA-N
MW272.75 g/mol
LogP1.64
Rot. Bonds4

About 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 7380586) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol
PubChem CID7380586
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol
SMILESOCC[C@H]1CNCCN1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H18ClFN2O/c14-12-2-1-3-13(15)11(12)9-17-6-5-16-8-10(17)4-7-18/h1-3,10,16,18H,4-9H2/t10-/m0/s1
InChIKeyXEVOTRDYGJQNRJ-JTQLQIEISA-N
XLogP1.64
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 60690062
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]-2-methylpiperazine
CID 82713463
2-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 64832751
2-[1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 2996996
2-[(2S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-methylpiperazin-2-yl]ethanol
CID 92770253
2-[(2R)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 7447550
1-[(2,3-dichlorophenyl)methyl]-2-propylpiperazine
CID 107310434
2-[(2R)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 95165232
(2R)-1-[(2-bromo-6-fluorophenyl)methyl]-2-methylpiperazine
CID 120839244
2-[(2S)-1-[(2-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 95169826
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
(2R)-1-[(2-bromo-6-fluorophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 120839243

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol (CID 7380586) is 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol is OCC[C@H]1CNCCN1Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is XEVOTRDYGJQNRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClFN2O/c14-12-2-1-3-13(15)11(12)9-17-6-5-16-8-10(17)4-7-18/h1-3,10,16,18H,4-9H2/t10-/m0/s1.
What are the key properties of 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol?
2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 272.75 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 7380586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).