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

C7H8BrF — CID 89263303

IUPAC2-(bromomethyl)-1-fluorocyclohexa-1,3-diene
SMILESFC1=C(CBr)C=CCC1
InChIInChI=1S/C7H8BrF/c8-5-6-3-1-2-4-7(6)9/h1,3H,2,4-5H2
InChIKeyFNMCIOCBEDJQGH-UHFFFAOYSA-N
MW191.04 g/mol
LogP2.95
Rot. Bonds1

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

2-(bromomethyl)-1-fluorocyclohexa-1,3-diene (PubChem CID 89263303) has the molecular formula C7H8BrF and a molecular weight of 191.04 g/mol. Its IUPAC name is 2-(bromomethyl)-1-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(bromomethyl)-1-fluorocyclohexa-1,3-diene
PubChem CID89263303
Molecular FormulaC7H8BrF
Molecular Weight191.04 g/mol
Exact Mass189.98
IUPAC Name2-(bromomethyl)-1-fluorocyclohexa-1,3-diene
SMILESFC1=C(CBr)C=CCC1
InChIInChI=1S/C7H8BrF/c8-5-6-3-1-2-4-7(6)9/h1,3H,2,4-5H2
InChIKeyFNMCIOCBEDJQGH-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2,6-difluorocyclohexa-1,3-diene
CID 17859847
5-Bromo-1-fluorocyclohexa-1,3-diene
CID 18696359
1-Bromo-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 22041247
5-Bromo-5-ethenyl-2-fluorocyclohexa-1,3-diene
CID 23056494
2-Bromo-1-fluoro-3-methylcyclohexa-1,3-diene
CID 23139023
5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene
CID 23150785
5,6-Dibromo-5-fluorocyclohexa-1,3-diene
CID 66666104
1-(Bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene
CID 66670671
1-Bromo-3-fluorobenzyl bromide
CID 67334594
5-(Bromomethyl)-1,5-difluorocyclohexa-1,3-diene
CID 68796564
5-(Bromomethyl)-5,6-difluorocyclohexa-1,3-diene
CID 69178686
5-(Bromomethyl)-2,5-difluorocyclohexa-1,3-diene
CID 69713147

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-fluorocyclohexa-1,3-diene?
The IUPAC name of 2-(bromomethyl)-1-fluorocyclohexa-1,3-diene (CID 89263303) is 2-(bromomethyl)-1-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 2-(bromomethyl)-1-fluorocyclohexa-1,3-diene?
The canonical SMILES for 2-(bromomethyl)-1-fluorocyclohexa-1,3-diene is FC1=C(CBr)C=CCC1.
What is the InChIKey of 2-(bromomethyl)-1-fluorocyclohexa-1,3-diene?
The InChIKey is FNMCIOCBEDJQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF/c8-5-6-3-1-2-4-7(6)9/h1,3H,2,4-5H2.
What are the key properties of 2-(bromomethyl)-1-fluorocyclohexa-1,3-diene?
2-(bromomethyl)-1-fluorocyclohexa-1,3-diene has a molecular weight of 191.04 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 89263303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).