(3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

C16H18BrFO3 — CID 79909445

IUPAC(3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cc(F)cc(Br)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H18BrFO3/c17-13-7-12(8-14(18)9-13)15(19)11-1-4-21-16(10-11)2-5-20-6-3-16/h7-9,11H,1-6,10H2
InChIKeyXBJOBLIOIWOZEZ-UHFFFAOYSA-N
MW357.22 g/mol
LogP3.75
Rot. Bonds2

About (3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone

(3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 79909445) has the molecular formula C16H18BrFO3 and a molecular weight of 357.22 g/mol. Its IUPAC name is (3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
PubChem CID79909445
Molecular FormulaC16H18BrFO3
Molecular Weight357.22 g/mol
Exact Mass356.04
IUPAC Name(3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1cc(F)cc(Br)c1)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H18BrFO3/c17-13-7-12(8-14(18)9-13)15(19)11-1-4-21-16(10-11)2-5-20-6-3-16/h7-9,11H,1-6,10H2
InChIKeyXBJOBLIOIWOZEZ-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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Related Compounds

(3,5-dibromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107977143
(3,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913940
(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 82789411
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902
1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 79908392
(2,6-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79909705
(2,6-dimethyl-4-pyridinyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 107502445
(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 114329724
(3-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913116
(3-chlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79912670
(5-chloro-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 114885073
(2-chloro-6-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784651

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone (CID 79909445) is (3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is O=C(c1cc(F)cc(Br)c1)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is XBJOBLIOIWOZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFO3/c17-13-7-12(8-14(18)9-13)15(19)11-1-4-21-16(10-11)2-5-20-6-3-16/h7-9,11H,1-6,10H2.
What are the key properties of (3-bromo-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone?
(3-bromo-5-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-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 79909445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).