6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

C12H17BrCl2F2N2O — CID 171297966

IUPAC6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)ccc(F)c1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2O.2ClH/c13-8-1-2-9(15)11(12(8)18)10(7-14)17-5-3-16-4-6-17;;/h1-2,10,16,18H,3-7H2;2*1H/t10-;;/m0../s1
InChIKeyHKEREGIXZKZWDN-XRIOVQLTSA-N
MW394.09 g/mol
LogP3.05
Rot. Bonds3

About 6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171297966) has the molecular formula C12H17BrCl2F2N2O and a molecular weight of 394.09 g/mol. Its IUPAC name is 6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171297966
Molecular FormulaC12H17BrCl2F2N2O
Molecular Weight394.09 g/mol
Exact Mass391.99
IUPAC Name6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)ccc(F)c1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2O.2ClH/c13-8-1-2-9(15)11(12(8)18)10(7-14)17-5-3-16-4-6-17;;/h1-2,10,16,18H,3-7H2;2*1H/t10-;;/m0../s1
InChIKeyHKEREGIXZKZWDN-XRIOVQLTSA-N
XLogP3.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.09
LogP ≤ 53.05
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

3-bromo-6-fluoro-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299965
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171297957
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylpropyl]phenol
CID 171300436
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297968
6-bromo-3-fluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300463
6-bromo-2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-fluorophenol
CID 171300464
1-[(1R)-2-fluoro-1-(2,3,6-trifluorophenyl)ethyl]piperazine;dihydrochloride
CID 171277668
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171292643
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
1-[(1S)-1-(2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171181869

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171297966) is 6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1c(Br)ccc(F)c1[C@H](CF)N1CCNCC1.
What is the InChIKey of 6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is HKEREGIXZKZWDN-XRIOVQLTSA-N. The full InChI is InChI=1S/C12H15BrF2N2O.2ClH/c13-8-1-2-9(15)11(12(8)18)10(7-14)17-5-3-16-4-6-17;;/h1-2,10,16,18H,3-7H2;2*1H/t10-;;/m0../s1.
What are the key properties of 6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 394.09 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171297966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).