5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene

C9H10BrF — CID 23150785

IUPAC5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene
SMILESFC1=CCC(/C=C/CBr)C=C1
InChIInChI=1S/C9H10BrF/c10-7-1-2-8-3-5-9(11)6-4-8/h1-3,5-6,8H,4,7H2/b2-1+
InChIKeyNZYYFMBDEBGRED-OWOJBTEDSA-N
MW217.08 g/mol
LogP3.37
Rot. Bonds2

About 5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene

5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene (PubChem CID 23150785) has the molecular formula C9H10BrF and a molecular weight of 217.08 g/mol. Its IUPAC name is 5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene
PubChem CID23150785
Molecular FormulaC9H10BrF
Molecular Weight217.08 g/mol
Exact Mass215.99
IUPAC Name5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene
SMILESFC1=CCC(/C=C/CBr)C=C1
InChIInChI=1S/C9H10BrF/c10-7-1-2-8-3-5-9(11)6-4-8/h1-3,5-6,8H,4,7H2/b2-1+
InChIKeyNZYYFMBDEBGRED-OWOJBTEDSA-N
XLogP3.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene?
The IUPAC name of 5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene (CID 23150785) is 5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene is FC1=CCC(/C=C/CBr)C=C1.
What is the InChIKey of 5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene?
The InChIKey is NZYYFMBDEBGRED-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H10BrF/c10-7-1-2-8-3-5-9(11)6-4-8/h1-3,5-6,8H,4,7H2/b2-1+.
What are the key properties of 5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene?
5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene has a molecular weight of 217.08 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-bromoprop-1-enyl]-2-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 23150785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).