(3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene

C9H12ClF3 — CID 154678629

IUPAC(3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene
SMILESCC(C)/C=C/C=C(/Cl)CC(F)(F)F
InChIInChI=1S/C9H12ClF3/c1-7(2)4-3-5-8(10)6-9(11,12)13/h3-5,7H,6H2,1-2H3/b4-3+,8-5+
InChIKeyYBMCWEYTEXPVBO-SALQQRKASA-N
MW212.64 g/mol
LogP4.27
Rot. Bonds3

About (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene

(3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene (PubChem CID 154678629) has the molecular formula C9H12ClF3 and a molecular weight of 212.64 g/mol. Its IUPAC name is (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene.

Molecular Properties

Compound Name(3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene
PubChem CID154678629
Molecular FormulaC9H12ClF3
Molecular Weight212.64 g/mol
Exact Mass212.06
IUPAC Name(3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene
SMILESCC(C)/C=C/C=C(/Cl)CC(F)(F)F
InChIInChI=1S/C9H12ClF3/c1-7(2)4-3-5-8(10)6-9(11,12)13/h3-5,7H,6H2,1-2H3/b4-3+,8-5+
InChIKeyYBMCWEYTEXPVBO-SALQQRKASA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-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 (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene?
The IUPAC name of (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene (CID 154678629) is (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene.
What is the SMILES notation for (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene?
The canonical SMILES for (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene is CC(C)/C=C/C=C(/Cl)CC(F)(F)F.
What is the InChIKey of (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene?
The InChIKey is YBMCWEYTEXPVBO-SALQQRKASA-N. The full InChI is InChI=1S/C9H12ClF3/c1-7(2)4-3-5-8(10)6-9(11,12)13/h3-5,7H,6H2,1-2H3/b4-3+,8-5+.
What are the key properties of (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene?
(3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene has a molecular weight of 212.64 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-chloro-1,1,1-trifluoro-7-methylocta-3,5-diene is sourced from PubChem (CID 154678629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).