(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

C16H18BrFO3 — CID 82789411

IUPAC(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1ccc(F)c(Br)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H18BrFO3/c17-13-9-11(1-2-14(13)18)15(19)12-3-6-21-16(10-12)4-7-20-8-5-16/h1-2,9,12H,3-8,10H2
InChIKeyMAOPOBVDPKHSPS-UHFFFAOYSA-N
MW357.22 g/mol
LogP3.75
Rot. Bonds2

About (3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 82789411) has the molecular formula C16H18BrFO3 and a molecular weight of 357.22 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
PubChem CID82789411
Molecular FormulaC16H18BrFO3
Molecular Weight357.22 g/mol
Exact Mass356.04
IUPAC Name(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1ccc(F)c(Br)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H18BrFO3/c17-13-9-11(1-2-14(13)18)15(19)12-3-6-21-16(10-12)4-7-20-8-5-16/h1-2,9,12H,3-8,10H2
InChIKeyMAOPOBVDPKHSPS-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (CID 82789411) is (3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is O=C(c1ccc(F)c(Br)c1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is MAOPOBVDPKHSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFO3/c17-13-9-11(1-2-14(13)18)15(19)12-3-6-21-16(10-12)4-7-20-8-5-16/h1-2,9,12H,3-8,10H2.
What are the key properties of (3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 357.22 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 82789411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).