4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

C13H18BrClF2N2O — CID 171178336

IUPAC4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Br)cc1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2O.ClH/c14-9-1-2-12(19)10(7-9)11(8-13(15)16)18-5-3-17-4-6-18;/h1-2,7,11,13,17,19H,3-6,8H2;1H/t11-;/m0./s1
InChIKeyXECGNRTURKNDCT-MERQFXBCSA-N
MW371.65 g/mol
LogP3.18
Rot. Bonds4

About 4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171178336) has the molecular formula C13H18BrClF2N2O and a molecular weight of 371.65 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171178336
Molecular FormulaC13H18BrClF2N2O
Molecular Weight371.65 g/mol
Exact Mass370.03
IUPAC Name4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCl.Oc1ccc(Br)cc1[C@H](CC(F)F)N1CCNCC1
InChIInChI=1S/C13H17BrF2N2O.ClH/c14-9-1-2-12(19)10(7-9)11(8-13(15)16)18-5-3-17-4-6-18;/h1-2,7,11,13,17,19H,3-6,8H2;1H/t11-;/m0./s1
InChIKeyXECGNRTURKNDCT-MERQFXBCSA-N
XLogP3.18
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.65
LogP ≤ 53.18
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

5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775
4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171182884
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171179142
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171178788
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
1-[(1R)-1-(2-bromophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171174919

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171178336) is 4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is Cl.Oc1ccc(Br)cc1[C@H](CC(F)F)N1CCNCC1.
What is the InChIKey of 4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is XECGNRTURKNDCT-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17BrF2N2O.ClH/c14-9-1-2-12(19)10(7-9)11(8-13(15)16)18-5-3-17-4-6-18;/h1-2,7,11,13,17,19H,3-6,8H2;1H/t11-;/m0./s1.
What are the key properties of 4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 371.65 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171178336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).