(2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene

C9H13F3 — CID 88915971

IUPAC(2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene
SMILESC/C(F)=C(C)\C(F)=C/C(C)(C)F
InChIInChI=1S/C9H13F3/c1-6(7(2)10)8(11)5-9(3,4)12/h5H,1-4H3/b7-6+,8-5+
InChIKeyCDPJVIYEBVUGHB-ZCOYIIAOSA-N
MW178.20 g/mol
LogP3.85
Rot. Bonds2

About (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene

(2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene (PubChem CID 88915971) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene
PubChem CID88915971
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name(2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene
SMILESC/C(F)=C(C)\C(F)=C/C(C)(C)F
InChIInChI=1S/C9H13F3/c1-6(7(2)10)8(11)5-9(3,4)12/h5H,1-4H3/b7-6+,8-5+
InChIKeyCDPJVIYEBVUGHB-ZCOYIIAOSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-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 (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene?
The IUPAC name of (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene (CID 88915971) is (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene.
What is the SMILES notation for (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene?
The canonical SMILES for (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene is C/C(F)=C(C)\C(F)=C/C(C)(C)F.
What is the InChIKey of (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene?
The InChIKey is CDPJVIYEBVUGHB-ZCOYIIAOSA-N. The full InChI is InChI=1S/C9H13F3/c1-6(7(2)10)8(11)5-9(3,4)12/h5H,1-4H3/b7-6+,8-5+.
What are the key properties of (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene?
(2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene has a molecular weight of 178.20 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,4,6-trifluoro-3,6-dimethylhepta-2,4-diene is sourced from PubChem (CID 88915971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).