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

C8H10BrF — CID 66670671

IUPAC1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene
SMILESCC1(F)C=CC=C(CBr)C1
InChIInChI=1S/C8H10BrF/c1-8(10)4-2-3-7(5-8)6-9/h2-4H,5-6H2,1H3
InChIKeyUSAPJKNCPLGKBK-UHFFFAOYSA-N
MW205.07 g/mol
LogP3.00
Rot. Bonds1

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

1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene (PubChem CID 66670671) has the molecular formula C8H10BrF and a molecular weight of 205.07 g/mol. Its IUPAC name is 1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene
PubChem CID66670671
Molecular FormulaC8H10BrF
Molecular Weight205.07 g/mol
Exact Mass203.99
IUPAC Name1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene
SMILESCC1(F)C=CC=C(CBr)C1
InChIInChI=1S/C8H10BrF/c1-8(10)4-2-3-7(5-8)6-9/h2-4H,5-6H2,1H3
InChIKeyUSAPJKNCPLGKBK-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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 1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene?
The IUPAC name of 1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene (CID 66670671) is 1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene is CC1(F)C=CC=C(CBr)C1.
What is the InChIKey of 1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene?
The InChIKey is USAPJKNCPLGKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrF/c1-8(10)4-2-3-7(5-8)6-9/h2-4H,5-6H2,1H3.
What are the key properties of 1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene?
1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene has a molecular weight of 205.07 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 66670671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).