2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol

C12H14BrClF2N2O — CID 171300762

IUPAC2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c([C@@H](C(F)F)N2CCNCC2)ccc(Cl)c1Br
InChIInChI=1S/C12H14BrClF2N2O/c13-9-8(14)2-1-7(11(9)19)10(12(15)16)18-5-3-17-4-6-18/h1-2,10,12,17,19H,3-6H2/t10-/m0/s1
InChIKeyYAMKOJJRCANHGY-JTQLQIEISA-N
MW355.61 g/mol
LogP3.02
Rot. Bonds3

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

2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171300762) has the molecular formula C12H14BrClF2N2O and a molecular weight of 355.61 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171300762
Molecular FormulaC12H14BrClF2N2O
Molecular Weight355.61 g/mol
Exact Mass353.99
IUPAC Name2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c([C@@H](C(F)F)N2CCNCC2)ccc(Cl)c1Br
InChIInChI=1S/C12H14BrClF2N2O/c13-9-8(14)2-1-7(11(9)19)10(12(15)16)18-5-3-17-4-6-18/h1-2,10,12,17,19H,3-6H2/t10-/m0/s1
InChIKeyYAMKOJJRCANHGY-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-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300763
4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300202
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300759
2-bromo-3-chloro-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300773
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300783
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171298308
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171298313
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-fluorophenol
CID 171273073
2-chloro-6-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluorophenol;dihydrochloride
CID 171299683
4-bromo-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,3-difluorophenol
CID 171301442
1-[(1S)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171292615
1-[(1R)-1-(3-chloro-2-fluorophenyl)-2,2-difluoroethyl]piperazine
CID 171279993

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol (CID 171300762) is 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol is Oc1c([C@@H](C(F)F)N2CCNCC2)ccc(Cl)c1Br.
What is the InChIKey of 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is YAMKOJJRCANHGY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrClF2N2O/c13-9-8(14)2-1-7(11(9)19)10(12(15)16)18-5-3-17-4-6-18/h1-2,10,12,17,19H,3-6H2/t10-/m0/s1.
What are the key properties of 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol?
2-bromo-3-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 2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171300762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).