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

C12H17BrCl2F2N2O — CID 171297846

IUPAC4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)cc(Br)cc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2O.2ClH/c13-8-5-9(12(18)10(15)6-8)11(7-14)17-3-1-16-2-4-17;;/h5-6,11,16,18H,1-4,7H2;2*1H/t11-;;/m0../s1
InChIKeyRWYRSEVLOVDCKA-IDMXKUIJSA-N
MW394.09 g/mol
LogP3.05
Rot. Bonds3

About 4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride

4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171297846) has the molecular formula C12H17BrCl2F2N2O and a molecular weight of 394.09 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171297846
Molecular FormulaC12H17BrCl2F2N2O
Molecular Weight394.09 g/mol
Exact Mass391.99
IUPAC Name4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)cc(Br)cc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H15BrF2N2O.2ClH/c13-8-5-9(12(18)10(15)6-8)11(7-14)17-3-1-16-2-4-17;;/h5-6,11,16,18H,1-4,7H2;2*1H/t11-;;/m0../s1
InChIKeyRWYRSEVLOVDCKA-IDMXKUIJSA-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

4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299645
3-fluoro-5-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile
CID 171301284
4-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171300320
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173708
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4,6-diiodophenol;hydrochloride
CID 171182787
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine
CID 171165155
2-amino-4-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298366
2-bromo-4-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298165
2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300644
4-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methylphenol;hydrochloride
CID 171182505

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171297846) is 4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1c(F)cc(Br)cc1[C@H](CF)N1CCNCC1.
What is the InChIKey of 4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is RWYRSEVLOVDCKA-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H15BrF2N2O.2ClH/c13-8-5-9(12(18)10(15)6-8)11(7-14)17-3-1-16-2-4-17;;/h5-6,11,16,18H,1-4,7H2;2*1H/t11-;;/m0../s1.
What are the key properties of 4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
4-bromo-2-fluoro-6-[(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 4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171297846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).