4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol

C12H13BrF4N2O — CID 171301442

IUPAC4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol
SMILESOc1c([C@@H](C(F)F)N2CCNCC2)cc(Br)c(F)c1F
InChIInChI=1S/C12H13BrF4N2O/c13-7-5-6(11(20)9(15)8(7)14)10(12(16)17)19-3-1-18-2-4-19/h5,10,12,18,20H,1-4H2/t10-/m0/s1
InChIKeyRJXTUYUHAWPKNX-JTQLQIEISA-N
MW357.15 g/mol
LogP2.64
Rot. Bonds3

About 4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol

4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol (PubChem CID 171301442) has the molecular formula C12H13BrF4N2O and a molecular weight of 357.15 g/mol. Its IUPAC name is 4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol.

Molecular Properties

Compound Name4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol
PubChem CID171301442
Molecular FormulaC12H13BrF4N2O
Molecular Weight357.15 g/mol
Exact Mass356.01
IUPAC Name4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol
SMILESOc1c([C@@H](C(F)F)N2CCNCC2)cc(Br)c(F)c1F
InChIInChI=1S/C12H13BrF4N2O/c13-7-5-6(11(20)9(15)8(7)14)10(12(16)17)19-3-1-18-2-4-19/h5,10,12,18,20H,1-4H2/t10-/m0/s1
InChIKeyRJXTUYUHAWPKNX-JTQLQIEISA-N
XLogP2.64
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300202
1-[(1S)-1-(2-bromo-5-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171288489
2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride
CID 171299683
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762
1-[(1R)-1-(2,5-dibromophenyl)-2,2-difluoroethyl]piperazine
CID 171283601
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol
CID 171273073
1-[(1R)-1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171274394
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300762
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-methoxyphenol;dihydrochloride
CID 171299723
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300763
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
CID 171287413

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol?
The IUPAC name of 4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol (CID 171301442) is 4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol.
What is the SMILES notation for 4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol?
The canonical SMILES for 4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol is Oc1c([C@@H](C(F)F)N2CCNCC2)cc(Br)c(F)c1F.
What is the InChIKey of 4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol?
The InChIKey is RJXTUYUHAWPKNX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BrF4N2O/c13-7-5-6(11(20)9(15)8(7)14)10(12(16)17)19-3-1-18-2-4-19/h5,10,12,18,20H,1-4H2/t10-/m0/s1.
What are the key properties of 4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol?
4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol has a molecular weight of 357.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol is sourced from PubChem (CID 171301442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).