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

C12H15BrCl2F4N2O — CID 171300601

IUPAC2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)cc(F)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H13BrF4N2O.2ClH/c13-9-6-7(14)5-8(10(9)20)11(12(15,16)17)19-3-1-18-2-4-19;;/h5-6,11,18,20H,1-4H2;2*1H/t11-;;/m0../s1
InChIKeyXUFOZEDEDCGEDB-IDMXKUIJSA-N
MW430.07 g/mol
LogP3.65
Rot. Bonds2

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

2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171300601) has the molecular formula C12H15BrCl2F4N2O and a molecular weight of 430.07 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171300601
Molecular FormulaC12H15BrCl2F4N2O
Molecular Weight430.07 g/mol
Exact Mass427.97
IUPAC Name2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1c(Br)cc(F)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H13BrF4N2O.2ClH/c13-9-6-7(14)5-8(10(9)20)11(12(15,16)17)19-3-1-18-2-4-19;;/h5-6,11,18,20H,1-4H2;2*1H/t11-;;/m0../s1
InChIKeyXUFOZEDEDCGEDB-IDMXKUIJSA-N
XLogP3.65
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.07
LogP ≤ 53.65
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-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171300600
2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171178252
2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171298149
4-fluoro-2-methoxy-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171302201
4-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171300320
2-bromo-4-fluoro-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 171298115
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
3-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171299840
3-fluoro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273283
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
2,4-dichloro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171174905

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171300601) is 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1c(Br)cc(F)cc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is XUFOZEDEDCGEDB-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H13BrF4N2O.2ClH/c13-9-6-7(14)5-8(10(9)20)11(12(15,16)17)19-3-1-18-2-4-19;;/h5-6,11,18,20H,1-4H2;2*1H/t11-;;/m0../s1.
What are the key properties of 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 430.07 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171300601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).