(2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene

C14H22BrFO2 — CID 178088950

IUPAC(2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene
SMILESCC/C=C/C(=C(F)\C=C(/C)Br)C(OCC)OCC
InChIInChI=1S/C14H22BrFO2/c1-5-8-9-12(13(16)10-11(4)15)14(17-6-2)18-7-3/h8-10,14H,5-7H2,1-4H3/b9-8+,11-10+,13-12-
InChIKeyNXRDJICQWVLAMN-GUYOLSOBSA-N
MW321.23 g/mol
LogP4.87
Rot. Bonds8

About (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene

(2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene (PubChem CID 178088950) has the molecular formula C14H22BrFO2 and a molecular weight of 321.23 g/mol. Its IUPAC name is (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene.

Molecular Properties

Compound Name(2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene
PubChem CID178088950
Molecular FormulaC14H22BrFO2
Molecular Weight321.23 g/mol
Exact Mass320.08
IUPAC Name(2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene
SMILESCC/C=C/C(=C(F)\C=C(/C)Br)C(OCC)OCC
InChIInChI=1S/C14H22BrFO2/c1-5-8-9-12(13(16)10-11(4)15)14(17-6-2)18-7-3/h8-10,14H,5-7H2,1-4H3/b9-8+,11-10+,13-12-
InChIKeyNXRDJICQWVLAMN-GUYOLSOBSA-N
XLogP4.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-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 (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene?
The IUPAC name of (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene (CID 178088950) is (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene.
What is the SMILES notation for (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene?
The canonical SMILES for (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene is CC/C=C/C(=C(F)\C=C(/C)Br)C(OCC)OCC.
What is the InChIKey of (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene?
The InChIKey is NXRDJICQWVLAMN-GUYOLSOBSA-N. The full InChI is InChI=1S/C14H22BrFO2/c1-5-8-9-12(13(16)10-11(4)15)14(17-6-2)18-7-3/h8-10,14H,5-7H2,1-4H3/b9-8+,11-10+,13-12-.
What are the key properties of (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene?
(2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene has a molecular weight of 321.23 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-2-bromo-5-(diethoxymethyl)-4-fluoronona-2,4,6-triene is sourced from PubChem (CID 178088950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).