3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol

C12H15Br2FN2O — CID 171299804

IUPAC3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1cc(Br)cc(Br)c1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C12H15Br2FN2O/c13-8-5-9(14)12(11(18)6-8)10(7-15)17-3-1-16-2-4-17/h5-6,10,16,18H,1-4,7H2/t10-/m1/s1
InChIKeyDQJMIWSXZGAKJY-SNVBAGLBSA-N
MW382.07 g/mol
LogP2.83
Rot. Bonds3

About 3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol

3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171299804) has the molecular formula C12H15Br2FN2O and a molecular weight of 382.07 g/mol. Its IUPAC name is 3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171299804
Molecular FormulaC12H15Br2FN2O
Molecular Weight382.07 g/mol
Exact Mass379.95
IUPAC Name3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1cc(Br)cc(Br)c1[C@@H](CF)N1CCNCC1
InChIInChI=1S/C12H15Br2FN2O/c13-8-5-9(14)12(11(18)6-8)10(7-15)17-3-1-16-2-4-17/h5-6,10,16,18H,1-4,7H2/t10-/m1/s1
InChIKeyDQJMIWSXZGAKJY-SNVBAGLBSA-N
XLogP2.83
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.07
LogP ≤ 52.83
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

3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299797
3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297328
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
3,5-dibromo-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171297333
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
3,5-dibromo-2-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171299813
6-bromo-3-fluoro-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297966
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171297725
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
3-bromo-6-fluoro-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299965
2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171272167

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol (CID 171299804) is 3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol is Oc1cc(Br)cc(Br)c1[C@@H](CF)N1CCNCC1.
What is the InChIKey of 3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is DQJMIWSXZGAKJY-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15Br2FN2O/c13-8-5-9(14)12(11(18)6-8)10(7-15)17-3-1-16-2-4-17/h5-6,10,16,18H,1-4,7H2/t10-/m1/s1.
What are the key properties of 3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol?
3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 382.07 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171299804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).