5-(bromomethyl)-2-fluorocyclohexa-1,3-diene

C7H8BrF — CID 118592267

IUPAC5-(bromomethyl)-2-fluorocyclohexa-1,3-diene
SMILESFC1=CCC(CBr)C=C1
InChIInChI=1S/C7H8BrF/c8-5-6-1-3-7(9)4-2-6/h1,3-4,6H,2,5H2
InChIKeyYXLPEWSWRLRJBT-UHFFFAOYSA-N
MW191.04 g/mol
LogP2.81
Rot. Bonds1

About 5-(bromomethyl)-2-fluorocyclohexa-1,3-diene

5-(bromomethyl)-2-fluorocyclohexa-1,3-diene (PubChem CID 118592267) has the molecular formula C7H8BrF and a molecular weight of 191.04 g/mol. Its IUPAC name is 5-(bromomethyl)-2-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(bromomethyl)-2-fluorocyclohexa-1,3-diene
PubChem CID118592267
Molecular FormulaC7H8BrF
Molecular Weight191.04 g/mol
Exact Mass189.98
IUPAC Name5-(bromomethyl)-2-fluorocyclohexa-1,3-diene
SMILESFC1=CCC(CBr)C=C1
InChIInChI=1S/C7H8BrF/c8-5-6-1-3-7(9)4-2-6/h1,3-4,6H,2,5H2
InChIKeyYXLPEWSWRLRJBT-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.04
LogP ≤ 52.81
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 5-(bromomethyl)-2-fluorocyclohexa-1,3-diene?
The IUPAC name of 5-(bromomethyl)-2-fluorocyclohexa-1,3-diene (CID 118592267) is 5-(bromomethyl)-2-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-(bromomethyl)-2-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5-(bromomethyl)-2-fluorocyclohexa-1,3-diene is FC1=CCC(CBr)C=C1.
What is the InChIKey of 5-(bromomethyl)-2-fluorocyclohexa-1,3-diene?
The InChIKey is YXLPEWSWRLRJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF/c8-5-6-1-3-7(9)4-2-6/h1,3-4,6H,2,5H2.
What are the key properties of 5-(bromomethyl)-2-fluorocyclohexa-1,3-diene?
5-(bromomethyl)-2-fluorocyclohexa-1,3-diene has a molecular weight of 191.04 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 118592267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).