2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol

C12H15BrClFN2O — CID 171300644

IUPAC2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Br)cc(Cl)cc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C12H15BrClFN2O/c13-10-6-8(14)5-9(12(10)18)11(7-15)17-3-1-16-2-4-17/h5-6,11,16,18H,1-4,7H2/t11-/m1/s1
InChIKeyRQBNZFISLOQRBB-LLVKDONJSA-N
MW337.62 g/mol
LogP2.72
Rot. Bonds3

About 2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol

2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171300644) has the molecular formula C12H15BrClFN2O and a molecular weight of 337.62 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171300644
Molecular FormulaC12H15BrClFN2O
Molecular Weight337.62 g/mol
Exact Mass336.00
IUPAC Name2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Br)cc(Cl)cc1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C12H15BrClFN2O/c13-10-6-8(14)5-9(12(10)18)11(7-15)17-3-1-16-2-4-17/h5-6,11,16,18H,1-4,7H2/t11-/m1/s1
InChIKeyRQBNZFISLOQRBB-LLVKDONJSA-N
XLogP2.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 52.72
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-bromo-4-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298165
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298167
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299645
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298156
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181808
2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181780
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
4-chloro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272111
1-[(1R)-2-fluoro-1-(2,3,5-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182779
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
2,4-dichloro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171162681

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol (CID 171300644) is 2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol is Oc1c(Br)cc(Cl)cc1[C@@H](CF)N1CCNCC1.
What is the InChIKey of 2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is RQBNZFISLOQRBB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15BrClFN2O/c13-10-6-8(14)5-9(12(10)18)11(7-15)17-3-1-16-2-4-17/h5-6,11,16,18H,1-4,7H2/t11-/m1/s1.
What are the key properties of 2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 337.62 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171300644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).