(3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene

C8H10BrFO — CID 145107648

IUPAC(3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene
SMILESC=C/C=C(/OCCBr)C(=C)F
InChIInChI=1S/C8H10BrFO/c1-3-4-8(7(2)10)11-6-5-9/h3-4H,1-2,5-6H2/b8-4+
InChIKeyMKKXGPLNCHZVLQ-XBXARRHUSA-N
MW221.07 g/mol
LogP2.95
Rot. Bonds5

About (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene

(3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene (PubChem CID 145107648) has the molecular formula C8H10BrFO and a molecular weight of 221.07 g/mol. Its IUPAC name is (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene
PubChem CID145107648
Molecular FormulaC8H10BrFO
Molecular Weight221.07 g/mol
Exact Mass219.99
IUPAC Name(3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene
SMILESC=C/C=C(/OCCBr)C(=C)F
InChIInChI=1S/C8H10BrFO/c1-3-4-8(7(2)10)11-6-5-9/h3-4H,1-2,5-6H2/b8-4+
InChIKeyMKKXGPLNCHZVLQ-XBXARRHUSA-N
XLogP2.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.07
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene?
The IUPAC name of (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene (CID 145107648) is (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene.
What is the SMILES notation for (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene?
The canonical SMILES for (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene is C=C/C=C(/OCCBr)C(=C)F.
What is the InChIKey of (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene?
The InChIKey is MKKXGPLNCHZVLQ-XBXARRHUSA-N. The full InChI is InChI=1S/C8H10BrFO/c1-3-4-8(7(2)10)11-6-5-9/h3-4H,1-2,5-6H2/b8-4+.
What are the key properties of (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene?
(3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene has a molecular weight of 221.07 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-bromoethoxy)-2-fluorohexa-1,3,5-triene is sourced from PubChem (CID 145107648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).