4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol

C12H14BrClF2N2O — CID 171300202

IUPAC4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Cl)cc(Br)cc1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H14BrClF2N2O/c13-7-5-8(11(19)9(14)6-7)10(12(15)16)18-3-1-17-2-4-18/h5-6,10,12,17,19H,1-4H2/t10-/m0/s1
InChIKeyUHMUSMXMDVEJQY-JTQLQIEISA-N
MW355.61 g/mol
LogP3.02
Rot. Bonds3

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

4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171300202) has the molecular formula C12H14BrClF2N2O and a molecular weight of 355.61 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171300202
Molecular FormulaC12H14BrClF2N2O
Molecular Weight355.61 g/mol
Exact Mass353.99
IUPAC Name4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Cl)cc(Br)cc1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C12H14BrClF2N2O/c13-7-5-8(11(19)9(14)6-7)10(12(15)16)18-3-1-17-2-4-18/h5-6,10,12,17,19H,1-4H2/t10-/m0/s1
InChIKeyUHMUSMXMDVEJQY-JTQLQIEISA-N
XLogP3.02
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.61
LogP ≤ 53.02
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-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride
CID 171299683
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300762
4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297743
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300763
4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300211
4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol
CID 171301442
4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297739
1-[(1R)-1-(2,5-dibromophenyl)-2,2-difluoroethyl]piperazine
CID 171283601
1-[(1R)-1-(5-bromo-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171274394
4-bromo-2-chloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300233

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol (CID 171300202) is 4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol is Oc1c(Cl)cc(Br)cc1[C@@H](C(F)F)N1CCNCC1.
What is the InChIKey of 4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is UHMUSMXMDVEJQY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrClF2N2O/c13-7-5-8(11(19)9(14)6-7)10(12(15)16)18-3-1-17-2-4-18/h5-6,10,12,17,19H,1-4H2/t10-/m0/s1.
What are the key properties of 4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol?
4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 355.61 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171300202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).