8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol

C14H16BrFO3 — CID 79743512

IUPAC8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol
SMILESOC1(c2cc(Br)ccc2F)CCC2(CC1)OCCO2
InChIInChI=1S/C14H16BrFO3/c15-10-1-2-12(16)11(9-10)13(17)3-5-14(6-4-13)18-7-8-19-14/h1-2,9,17H,3-8H2
InChIKeyXWQUWSMJEHEOIT-UHFFFAOYSA-N
MW331.18 g/mol
LogP3.09
Rot. Bonds1

About 8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol

8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol (PubChem CID 79743512) has the molecular formula C14H16BrFO3 and a molecular weight of 331.18 g/mol. Its IUPAC name is 8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol.

Molecular Properties

Compound Name8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol
PubChem CID79743512
Molecular FormulaC14H16BrFO3
Molecular Weight331.18 g/mol
Exact Mass330.03
IUPAC Name8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol
SMILESOC1(c2cc(Br)ccc2F)CCC2(CC1)OCCO2
InChIInChI=1S/C14H16BrFO3/c15-10-1-2-12(16)11(9-10)13(17)3-5-14(6-4-13)18-7-8-19-14/h1-2,9,17H,3-8H2
InChIKeyXWQUWSMJEHEOIT-UHFFFAOYSA-N
XLogP3.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol?
The IUPAC name of 8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol (CID 79743512) is 8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol.
What is the SMILES notation for 8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol?
The canonical SMILES for 8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol is OC1(c2cc(Br)ccc2F)CCC2(CC1)OCCO2.
What is the InChIKey of 8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol?
The InChIKey is XWQUWSMJEHEOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO3/c15-10-1-2-12(16)11(9-10)13(17)3-5-14(6-4-13)18-7-8-19-14/h1-2,9,17H,3-8H2.
What are the key properties of 8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol?
8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol has a molecular weight of 331.18 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-2-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 79743512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).