4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride

C13H16BrCl2F2N3O — CID 171298923

IUPAC4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(Br)c([C@H](C(F)F)N2CCNCC2)c1O
InChIInChI=1S/C13H14BrF2N3O.2ClH/c14-9-2-1-8(7-17)12(20)10(9)11(13(15)16)19-5-3-18-4-6-19;;/h1-2,11,13,18,20H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyHCTXTKZVQHSCER-NVJADKKVSA-N
MW419.10 g/mol
LogP3.08
Rot. Bonds3

About 4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride

4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride (PubChem CID 171298923) has the molecular formula C13H16BrCl2F2N3O and a molecular weight of 419.10 g/mol. Its IUPAC name is 4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride
PubChem CID171298923
Molecular FormulaC13H16BrCl2F2N3O
Molecular Weight419.10 g/mol
Exact Mass416.98
IUPAC Name4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(Br)c([C@H](C(F)F)N2CCNCC2)c1O
InChIInChI=1S/C13H14BrF2N3O.2ClH/c14-9-2-1-8(7-17)12(20)10(9)11(13(15)16)19-5-3-18-4-6-19;;/h1-2,11,13,18,20H,3-6H2;2*1H/t11-;;/m1../s1
InChIKeyHCTXTKZVQHSCER-NVJADKKVSA-N
XLogP3.08
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.10
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile;dihydrochloride
CID 171298931
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171298918
4-bromo-3-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-hydroxybenzonitrile
CID 171301412
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylbut-3-enyl]benzonitrile
CID 171298926
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298950
6-bromo-2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol;dihydrochloride
CID 171301923
6-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3-(trifluoromethyl)phenol
CID 171299442
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-3,6-difluorophenol;dihydrochloride
CID 171297604
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317
1-[(1R)-1-(2,5-dibromophenyl)-2,2-difluoroethyl]piperazine
CID 171283601
4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol
CID 171301442
1-[(1S)-1-(4-bromo-3-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171287859

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride?
The IUPAC name of 4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride (CID 171298923) is 4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride.
What is the SMILES notation for 4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride?
The canonical SMILES for 4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(Br)c([C@H](C(F)F)N2CCNCC2)c1O.
What is the InChIKey of 4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride?
The InChIKey is HCTXTKZVQHSCER-NVJADKKVSA-N. The full InChI is InChI=1S/C13H14BrF2N3O.2ClH/c14-9-2-1-8(7-17)12(20)10(9)11(13(15)16)19-5-3-18-4-6-19;;/h1-2,11,13,18,20H,3-6H2;2*1H/t11-;;/m1../s1.
What are the key properties of 4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride?
4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride has a molecular weight of 419.10 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxybenzonitrile;dihydrochloride is sourced from PubChem (CID 171298923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).