3-chloro-5-(trifluoromethyl)octa-1,7-diene

C9H12ClF3 — CID 87320331

IUPAC3-chloro-5-(trifluoromethyl)octa-1,7-diene
SMILESC=CCC(CC(Cl)C=C)C(F)(F)F
InChIInChI=1S/C9H12ClF3/c1-3-5-7(9(11,12)13)6-8(10)4-2/h3-4,7-8H,1-2,5-6H2
InChIKeyXLEHPTJBYSRGAH-UHFFFAOYSA-N
MW212.64 g/mol
LogP3.92
Rot. Bonds5

About 3-chloro-5-(trifluoromethyl)octa-1,7-diene

3-chloro-5-(trifluoromethyl)octa-1,7-diene (PubChem CID 87320331) has the molecular formula C9H12ClF3 and a molecular weight of 212.64 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethyl)octa-1,7-diene.

Molecular Properties

Compound Name3-chloro-5-(trifluoromethyl)octa-1,7-diene
PubChem CID87320331
Molecular FormulaC9H12ClF3
Molecular Weight212.64 g/mol
Exact Mass212.06
IUPAC Name3-chloro-5-(trifluoromethyl)octa-1,7-diene
SMILESC=CCC(CC(Cl)C=C)C(F)(F)F
InChIInChI=1S/C9H12ClF3/c1-3-5-7(9(11,12)13)6-8(10)4-2/h3-4,7-8H,1-2,5-6H2
InChIKeyXLEHPTJBYSRGAH-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(trifluoromethyl)octa-1,7-diene?
The IUPAC name of 3-chloro-5-(trifluoromethyl)octa-1,7-diene (CID 87320331) is 3-chloro-5-(trifluoromethyl)octa-1,7-diene.
What is the SMILES notation for 3-chloro-5-(trifluoromethyl)octa-1,7-diene?
The canonical SMILES for 3-chloro-5-(trifluoromethyl)octa-1,7-diene is C=CCC(CC(Cl)C=C)C(F)(F)F.
What is the InChIKey of 3-chloro-5-(trifluoromethyl)octa-1,7-diene?
The InChIKey is XLEHPTJBYSRGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3/c1-3-5-7(9(11,12)13)6-8(10)4-2/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 3-chloro-5-(trifluoromethyl)octa-1,7-diene?
3-chloro-5-(trifluoromethyl)octa-1,7-diene has a molecular weight of 212.64 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(trifluoromethyl)octa-1,7-diene is sourced from PubChem (CID 87320331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).