5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene

C9H12BrFO — CID 141207191

IUPAC5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene
SMILESCCOC1(CBr)C=CC=CC1F
InChIInChI=1S/C9H12BrFO/c1-2-12-9(7-10)6-4-3-5-8(9)11/h3-6,8H,2,7H2,1H3
InChIKeyZFALRFDJTJDZPE-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.62
Rot. Bonds3

About 5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene

5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene (PubChem CID 141207191) has the molecular formula C9H12BrFO and a molecular weight of 235.10 g/mol. Its IUPAC name is 5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene
PubChem CID141207191
Molecular FormulaC9H12BrFO
Molecular Weight235.10 g/mol
Exact Mass234.01
IUPAC Name5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene
SMILESCCOC1(CBr)C=CC=CC1F
InChIInChI=1S/C9H12BrFO/c1-2-12-9(7-10)6-4-3-5-8(9)11/h3-6,8H,2,7H2,1H3
InChIKeyZFALRFDJTJDZPE-UHFFFAOYSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-5-ethoxy-6-fluorocyclohexa-1,3-diene?
The IUPAC name of 5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene (CID 141207191) is 5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene is CCOC1(CBr)C=CC=CC1F.
What is the InChIKey of 5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene?
The InChIKey is ZFALRFDJTJDZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFO/c1-2-12-9(7-10)6-4-3-5-8(9)11/h3-6,8H,2,7H2,1H3.
What are the key properties of 5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene?
5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene has a molecular weight of 235.10 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-5-ethoxy-6-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 141207191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).