3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol

C11H13BrFNO2 — CID 117468437

IUPAC3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol
SMILESOc1cc(F)c(C2CCNCC2)c(Br)c1O
InChIInChI=1S/C11H13BrFNO2/c12-10-9(6-1-3-14-4-2-6)7(13)5-8(15)11(10)16/h5-6,14-16H,1-4H2
InChIKeyZDGBPHVUZFNJDX-UHFFFAOYSA-N
MW290.13 g/mol
LogP2.47
Rot. Bonds1

About 3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol

3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol (PubChem CID 117468437) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol
PubChem CID117468437
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol
SMILESOc1cc(F)c(C2CCNCC2)c(Br)c1O
InChIInChI=1S/C11H13BrFNO2/c12-10-9(6-1-3-14-4-2-6)7(13)5-8(15)11(10)16/h5-6,14-16H,1-4H2
InChIKeyZDGBPHVUZFNJDX-UHFFFAOYSA-N
XLogP2.47
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol?
The IUPAC name of 3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol (CID 117468437) is 3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol.
What is the SMILES notation for 3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol?
The canonical SMILES for 3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol is Oc1cc(F)c(C2CCNCC2)c(Br)c1O.
What is the InChIKey of 3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol?
The InChIKey is ZDGBPHVUZFNJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c12-10-9(6-1-3-14-4-2-6)7(13)5-8(15)11(10)16/h5-6,14-16H,1-4H2.
What are the key properties of 3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol?
3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol has a molecular weight of 290.13 g/mol, XLogP of 2.47, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-4-piperidin-4-ylbenzene-1,2-diol is sourced from PubChem (CID 117468437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).