4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane

C12H16BrFO3 — CID 154437871

IUPAC4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(COC2(Br)C=CC=C(F)C2)O1
InChIInChI=1S/C12H16BrFO3/c1-11(2)15-7-10(17-11)8-16-12(13)5-3-4-9(14)6-12/h3-5,10H,6-8H2,1-2H3
InChIKeyPDGVIYOOONFXJQ-UHFFFAOYSA-N
MW307.16 g/mol
LogP3.06
Rot. Bonds3

About 4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane

4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 154437871) has the molecular formula C12H16BrFO3 and a molecular weight of 307.16 g/mol. Its IUPAC name is 4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID154437871
Molecular FormulaC12H16BrFO3
Molecular Weight307.16 g/mol
Exact Mass306.03
IUPAC Name4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(COC2(Br)C=CC=C(F)C2)O1
InChIInChI=1S/C12H16BrFO3/c1-11(2)15-7-10(17-11)8-16-12(13)5-3-4-9(14)6-12/h3-5,10H,6-8H2,1-2H3
InChIKeyPDGVIYOOONFXJQ-UHFFFAOYSA-N
XLogP3.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane (CID 154437871) is 4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(COC2(Br)C=CC=C(F)C2)O1.
What is the InChIKey of 4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is PDGVIYOOONFXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO3/c1-11(2)15-7-10(17-11)8-16-12(13)5-3-4-9(14)6-12/h3-5,10H,6-8H2,1-2H3.
What are the key properties of 4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane?
4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 307.16 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-bromo-5-fluorocyclohexa-2,4-dien-1-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 154437871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).