6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene

C9H12BrF — CID 154445693

IUPAC6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene
SMILESCCCC1=CC(F)(Br)CC=C1
InChIInChI=1S/C9H12BrF/c1-2-4-8-5-3-6-9(10,11)7-8/h3,5,7H,2,4,6H2,1H3
InChIKeyGVYBHMURTYWPHC-UHFFFAOYSA-N
MW219.10 g/mol
LogP3.73
Rot. Bonds2

About 6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene

6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene (PubChem CID 154445693) has the molecular formula C9H12BrF and a molecular weight of 219.10 g/mol. Its IUPAC name is 6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene
PubChem CID154445693
Molecular FormulaC9H12BrF
Molecular Weight219.10 g/mol
Exact Mass218.01
IUPAC Name6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene
SMILESCCCC1=CC(F)(Br)CC=C1
InChIInChI=1S/C9H12BrF/c1-2-4-8-5-3-6-9(10,11)7-8/h3,5,7H,2,4,6H2,1H3
InChIKeyGVYBHMURTYWPHC-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 53.73
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-bromo-6-fluoro-2-propylcyclohexa-1,3-diene?
The IUPAC name of 6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene (CID 154445693) is 6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene.
What is the SMILES notation for 6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene?
The canonical SMILES for 6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene is CCCC1=CC(F)(Br)CC=C1.
What is the InChIKey of 6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene?
The InChIKey is GVYBHMURTYWPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF/c1-2-4-8-5-3-6-9(10,11)7-8/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene?
6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene has a molecular weight of 219.10 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-fluoro-2-propylcyclohexa-1,3-diene is sourced from PubChem (CID 154445693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).