(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene

C9H11BrF2O — CID 139376911

IUPAC(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene
SMILESC=C(Br)/C(=C\C=C(C)C)OC(F)F
InChIInChI=1S/C9H11BrF2O/c1-6(2)4-5-8(7(3)10)13-9(11)12/h4-5,9H,3H2,1-2H3/b8-5+
InChIKeyQBZJYYVUGNGKFL-VMPITWQZSA-N
MW253.09 g/mol
LogP3.98
Rot. Bonds4

About (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene

(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene (PubChem CID 139376911) has the molecular formula C9H11BrF2O and a molecular weight of 253.09 g/mol. Its IUPAC name is (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene
PubChem CID139376911
Molecular FormulaC9H11BrF2O
Molecular Weight253.09 g/mol
Exact Mass252.00
IUPAC Name(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene
SMILESC=C(Br)/C(=C\C=C(C)C)OC(F)F
InChIInChI=1S/C9H11BrF2O/c1-6(2)4-5-8(7(3)10)13-9(11)12/h4-5,9H,3H2,1-2H3/b8-5+
InChIKeyQBZJYYVUGNGKFL-VMPITWQZSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.09
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-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)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene?
The IUPAC name of (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene (CID 139376911) is (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene.
What is the SMILES notation for (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene?
The canonical SMILES for (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene is C=C(Br)/C(=C\C=C(C)C)OC(F)F.
What is the InChIKey of (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene?
The InChIKey is QBZJYYVUGNGKFL-VMPITWQZSA-N. The full InChI is InChI=1S/C9H11BrF2O/c1-6(2)4-5-8(7(3)10)13-9(11)12/h4-5,9H,3H2,1-2H3/b8-5+.
What are the key properties of (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene?
(3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene has a molecular weight of 253.09 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-bromo-3-(difluoromethoxy)-6-methylhepta-1,3,5-triene is sourced from PubChem (CID 139376911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).