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

C12H16BrCl2F3N2O — CID 171285491

IUPAC4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(Br)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O.2ClH/c13-8-1-2-10(19)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18;;/h1-2,7,11,17,19H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyOIIRIGHMFYJEFC-IDMXKUIJSA-N
MW412.08 g/mol
LogP3.51
Rot. Bonds2

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

4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (PubChem CID 171285491) has the molecular formula C12H16BrCl2F3N2O and a molecular weight of 412.08 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
PubChem CID171285491
Molecular FormulaC12H16BrCl2F3N2O
Molecular Weight412.08 g/mol
Exact Mass409.98
IUPAC Name4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(Br)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H14BrF3N2O.2ClH/c13-8-1-2-10(19)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18;;/h1-2,7,11,17,19H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyOIIRIGHMFYJEFC-IDMXKUIJSA-N
XLogP3.51
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 53.51
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-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171174978
2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;hydrochloride
CID 171175445
4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171285517
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
1-[(1R)-1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179200
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179269
2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171178252
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171288516
4-methoxy-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175711
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171176741
1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
4-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171300320

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride (CID 171285491) is 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is Cl.Cl.Oc1ccc(Br)cc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
The InChIKey is OIIRIGHMFYJEFC-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H14BrF3N2O.2ClH/c13-8-1-2-10(19)9(7-8)11(12(14,15)16)18-5-3-17-4-6-18;;/h1-2,7,11,17,19H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride?
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride has a molecular weight of 412.08 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride is sourced from PubChem (CID 171285491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).