2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol

C12H15Cl2FN2O — CID 171298445

IUPAC2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c([C@H](CF)N2CCNCC2)ccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2FN2O/c13-9-2-1-8(12(18)11(9)14)10(7-15)17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2/t10-/m0/s1
InChIKeyNYPYYFNBTIQITN-JTQLQIEISA-N
MW293.17 g/mol
LogP2.61
Rot. Bonds3

About 2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol

2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171298445) has the molecular formula C12H15Cl2FN2O and a molecular weight of 293.17 g/mol. Its IUPAC name is 2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171298445
Molecular FormulaC12H15Cl2FN2O
Molecular Weight293.17 g/mol
Exact Mass292.05
IUPAC Name2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c([C@H](CF)N2CCNCC2)ccc(Cl)c1Cl
InChIInChI=1S/C12H15Cl2FN2O/c13-9-2-1-8(12(18)11(9)14)10(7-15)17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2/t10-/m0/s1
InChIKeyNYPYYFNBTIQITN-JTQLQIEISA-N
XLogP2.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.61
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

2,3-dichloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300924
2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171182500
2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300953
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
1-[(1R)-1-(2,3-dichlorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171277286
1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182196
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725
2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181780
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182413
4-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
2,3-dichloro-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171298455

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol (CID 171298445) is 2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol is Oc1c([C@H](CF)N2CCNCC2)ccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is NYPYYFNBTIQITN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15Cl2FN2O/c13-9-2-1-8(12(18)11(9)14)10(7-15)17-5-3-16-4-6-17/h1-2,10,16,18H,3-7H2/t10-/m0/s1.
What are the key properties of 2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 293.17 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171298445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).