2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane

C12H14BrFO2 — CID 131844936

IUPAC2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC(c2ccc(F)cc2Br)OC1
InChIInChI=1S/C12H14BrFO2/c1-12(2)6-15-11(16-7-12)9-4-3-8(14)5-10(9)13/h3-5,11H,6-7H2,1-2H3
InChIKeyCXKVZWLZBMDXQG-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.66
Rot. Bonds1

About 2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane

2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane (PubChem CID 131844936) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane
PubChem CID131844936
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane
SMILESCC1(C)COC(c2ccc(F)cc2Br)OC1
InChIInChI=1S/C12H14BrFO2/c1-12(2)6-15-11(16-7-12)9-4-3-8(14)5-10(9)13/h3-5,11H,6-7H2,1-2H3
InChIKeyCXKVZWLZBMDXQG-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186369
2-(2-fluorophenyl)-5,5-dimethyl-1,3-dioxane
CID 174359153
6-(2-bromo-4-fluorophenyl)oxan-3-one
CID 146417524
(4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187938
2-(2,4-dinitrophenyl)-5,5-dimethyl-1,3-dioxane
CID 125483526
2-(2-bromo-4-fluorophenyl)morpholine
CID 83734450
(2S)-2-(2-bromo-4-fluorophenyl)azetidine
CID 131131441
2-(2-bromo-4-fluorophenyl)-5-methylpyrrolidine
CID 146633764
(2R)-2-(2-bromo-4-fluorophenyl)azetidine;hydrochloride
CID 171197171
3-(5,5-dimethyl-1,3-dioxan-2-yl)-4-methoxyaniline
CID 141110107
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
3-[(2,2-dimethylcyclopropyl)amino]-6-fluoro-1,3-dihydroindol-2-one
CID 115000723

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane (CID 131844936) is 2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane is CC1(C)COC(c2ccc(F)cc2Br)OC1.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane?
The InChIKey is CXKVZWLZBMDXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-12(2)6-15-11(16-7-12)9-4-3-8(14)5-10(9)13/h3-5,11H,6-7H2,1-2H3.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane?
2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane has a molecular weight of 289.14 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 131844936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).