(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene

C12H16BrF3O — CID 176941944

IUPAC(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene
SMILESC=C(CC)/C(Br)=C\C(=C/CCC)OC(F)(F)F
InChIInChI=1S/C12H16BrF3O/c1-4-6-7-10(17-12(14,15)16)8-11(13)9(3)5-2/h7-8H,3-6H2,1-2H3/b10-7+,11-8+
InChIKeyJKHIHNLNZHJMOS-AMMQDNIMSA-N
MW313.16 g/mol
LogP5.45
Rot. Bonds6

About (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene

(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene (PubChem CID 176941944) has the molecular formula C12H16BrF3O and a molecular weight of 313.16 g/mol. Its IUPAC name is (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene.

Molecular Properties

Compound Name(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene
PubChem CID176941944
Molecular FormulaC12H16BrF3O
Molecular Weight313.16 g/mol
Exact Mass312.03
IUPAC Name(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene
SMILESC=C(CC)/C(Br)=C\C(=C/CCC)OC(F)(F)F
InChIInChI=1S/C12H16BrF3O/c1-4-6-7-10(17-12(14,15)16)8-11(13)9(3)5-2/h7-8H,3-6H2,1-2H3/b10-7+,11-8+
InChIKeyJKHIHNLNZHJMOS-AMMQDNIMSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.16
LogP ≤ 55.45
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 (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene 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 (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene?
The IUPAC name of (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene (CID 176941944) is (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene.
What is the SMILES notation for (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene?
The canonical SMILES for (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene is C=C(CC)/C(Br)=C\C(=C/CCC)OC(F)(F)F.
What is the InChIKey of (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene?
The InChIKey is JKHIHNLNZHJMOS-AMMQDNIMSA-N. The full InChI is InChI=1S/C12H16BrF3O/c1-4-6-7-10(17-12(14,15)16)8-11(13)9(3)5-2/h7-8H,3-6H2,1-2H3/b10-7+,11-8+.
What are the key properties of (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene?
(4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene has a molecular weight of 313.16 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-4-bromo-3-methylidene-6-(trifluoromethoxy)deca-4,6-diene is sourced from PubChem (CID 176941944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).