6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene

C8H10BrF — CID 53429880

IUPAC6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene
SMILESCC1(F)C=CC=CC1CBr
InChIInChI=1S/C8H10BrF/c1-8(10)5-3-2-4-7(8)6-9/h2-5,7H,6H2,1H3
InChIKeyXIXILFWXBCDZFE-UHFFFAOYSA-N
MW205.07 g/mol
LogP2.85
Rot. Bonds1

About 6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene

6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene (PubChem CID 53429880) has the molecular formula C8H10BrF and a molecular weight of 205.07 g/mol. Its IUPAC name is 6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene
PubChem CID53429880
Molecular FormulaC8H10BrF
Molecular Weight205.07 g/mol
Exact Mass203.99
IUPAC Name6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene
SMILESCC1(F)C=CC=CC1CBr
InChIInChI=1S/C8H10BrF/c1-8(10)5-3-2-4-7(8)6-9/h2-5,7H,6H2,1H3
InChIKeyXIXILFWXBCDZFE-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.07
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene?
The IUPAC name of 6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene (CID 53429880) is 6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene is CC1(F)C=CC=CC1CBr.
What is the InChIKey of 6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene?
The InChIKey is XIXILFWXBCDZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF/c1-8(10)5-3-2-4-7(8)6-9/h2-5,7H,6H2,1H3.
What are the key properties of 6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene?
6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene has a molecular weight of 205.07 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 53429880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).