8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane

C13H13BrF2O2 — CID 14770852

IUPAC8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane
SMILESFc1cc(C2CCC3(C2)OCCO3)c(F)cc1Br
InChIInChI=1S/C13H13BrF2O2/c14-10-6-11(15)9(5-12(10)16)8-1-2-13(7-8)17-3-4-18-13/h5-6,8H,1-4,7H2
InChIKeyUJLNZIZWSHRKRQ-UHFFFAOYSA-N
MW319.15 g/mol
LogP3.74
Rot. Bonds1

About 8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane

8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane (PubChem CID 14770852) has the molecular formula C13H13BrF2O2 and a molecular weight of 319.15 g/mol. Its IUPAC name is 8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane
PubChem CID14770852
Molecular FormulaC13H13BrF2O2
Molecular Weight319.15 g/mol
Exact Mass318.01
IUPAC Name8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane
SMILESFc1cc(C2CCC3(C2)OCCO3)c(F)cc1Br
InChIInChI=1S/C13H13BrF2O2/c14-10-6-11(15)9(5-12(10)16)8-1-2-13(7-8)17-3-4-18-13/h5-6,8H,1-4,7H2
InChIKeyUJLNZIZWSHRKRQ-UHFFFAOYSA-N
XLogP3.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of 8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane (CID 14770852) is 8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for 8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for 8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane is Fc1cc(C2CCC3(C2)OCCO3)c(F)cc1Br.
What is the InChIKey of 8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane?
The InChIKey is UJLNZIZWSHRKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2O2/c14-10-6-11(15)9(5-12(10)16)8-1-2-13(7-8)17-3-4-18-13/h5-6,8H,1-4,7H2.
What are the key properties of 8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane?
8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane has a molecular weight of 319.15 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-2,5-difluorophenyl)-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 14770852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).