5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene

C9H12BrFO — CID 22508468

IUPAC5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene
SMILESCC(C)OC1=CCC(F)(Br)C=C1
InChIInChI=1S/C9H12BrFO/c1-7(2)12-8-3-5-9(10,11)6-4-8/h3-5,7H,6H2,1-2H3
InChIKeyPZFBMIYWDVAHLF-UHFFFAOYSA-N
MW235.10 g/mol
LogP3.32
Rot. Bonds2

About 5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene

5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene (PubChem CID 22508468) has the molecular formula C9H12BrFO and a molecular weight of 235.10 g/mol. Its IUPAC name is 5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene
PubChem CID22508468
Molecular FormulaC9H12BrFO
Molecular Weight235.10 g/mol
Exact Mass234.01
IUPAC Name5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene
SMILESCC(C)OC1=CCC(F)(Br)C=C1
InChIInChI=1S/C9H12BrFO/c1-7(2)12-8-3-5-9(10,11)6-4-8/h3-5,7H,6H2,1-2H3
InChIKeyPZFBMIYWDVAHLF-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene (CID 22508468) is 5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene is CC(C)OC1=CCC(F)(Br)C=C1.
What is the InChIKey of 5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene?
The InChIKey is PZFBMIYWDVAHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFO/c1-7(2)12-8-3-5-9(10,11)6-4-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene?
5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene has a molecular weight of 235.10 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-fluoro-2-propan-2-yloxycyclohexa-1,3-diene is sourced from PubChem (CID 22508468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).