2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane

C12H14BrFO2 — CID 90436338

IUPAC2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane
SMILESCC1(CCc2ccc(Br)cc2F)OCCO1
InChIInChI=1S/C12H14BrFO2/c1-12(15-6-7-16-12)5-4-9-2-3-10(13)8-11(9)14/h2-3,8H,4-7H2,1H3
InChIKeyIXNUKPQTOPLRPJ-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.28
Rot. Bonds3

About 2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane

2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane (PubChem CID 90436338) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane
PubChem CID90436338
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane
SMILESCC1(CCc2ccc(Br)cc2F)OCCO1
InChIInChI=1S/C12H14BrFO2/c1-12(15-6-7-16-12)5-4-9-2-3-10(13)8-11(9)14/h2-3,8H,4-7H2,1H3
InChIKeyIXNUKPQTOPLRPJ-UHFFFAOYSA-N
XLogP3.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane?
The IUPAC name of 2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane (CID 90436338) is 2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane.
What is the SMILES notation for 2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane?
The canonical SMILES for 2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane is CC1(CCc2ccc(Br)cc2F)OCCO1.
What is the InChIKey of 2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane?
The InChIKey is IXNUKPQTOPLRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-12(15-6-7-16-12)5-4-9-2-3-10(13)8-11(9)14/h2-3,8H,4-7H2,1H3.
What are the key properties of 2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane?
2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane has a molecular weight of 289.14 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2-fluorophenyl)ethyl]-2-methyl-1,3-dioxolane is sourced from PubChem (CID 90436338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).