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

C12H16ClFN2O — CID 171182500

IUPAC2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Cl)cccc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H16ClFN2O/c13-10-3-1-2-9(12(10)17)11(8-14)16-6-4-15-5-7-16/h1-3,11,15,17H,4-8H2/t11-/m0/s1
InChIKeyAQSCATZOWFYWIR-NSHDSACASA-N
MW258.72 g/mol
LogP1.96
Rot. Bonds3

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

2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171182500) has the molecular formula C12H16ClFN2O and a molecular weight of 258.72 g/mol. Its IUPAC name is 2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171182500
Molecular FormulaC12H16ClFN2O
Molecular Weight258.72 g/mol
Exact Mass258.09
IUPAC Name2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Cl)cccc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H16ClFN2O/c13-10-3-1-2-9(12(10)17)11(8-14)16-6-4-15-5-7-16/h1-3,11,15,17H,4-8H2/t11-/m0/s1
InChIKeyAQSCATZOWFYWIR-NSHDSACASA-N
XLogP1.96
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.72
LogP ≤ 51.96
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-6-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171277444
2-chloro-6-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171183032
2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171290078
1-[(1R)-1-(2,3-dichlorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171277286
2,3-dichloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300924
2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181780
2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298445
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171299324
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-(trifluoromethoxy)phenol
CID 171301804
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol
CID 171181715
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol;hydrochloride
CID 171181716

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol (CID 171182500) is 2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol is Oc1c(Cl)cccc1[C@H](CF)N1CCNCC1.
What is the InChIKey of 2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is AQSCATZOWFYWIR-NSHDSACASA-N. The full InChI is InChI=1S/C12H16ClFN2O/c13-10-3-1-2-9(12(10)17)11(8-14)16-6-4-15-5-7-16/h1-3,11,15,17H,4-8H2/t11-/m0/s1.
What are the key properties of 2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 258.72 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171182500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).