5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene

C12H18ClF — CID 123155949

IUPAC5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene
SMILESC=CC=C(C)C(C)(CC=C)C(C)(F)Cl
InChIInChI=1S/C12H18ClF/c1-6-8-10(3)11(4,9-7-2)12(5,13)14/h6-8H,1-2,9H2,3-5H3
InChIKeyKIGPHHZHBLJNPK-UHFFFAOYSA-N
MW216.73 g/mol
LogP4.63
Rot. Bonds5

About 5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene

5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene (PubChem CID 123155949) has the molecular formula C12H18ClF and a molecular weight of 216.73 g/mol. Its IUPAC name is 5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene.

Molecular Properties

Compound Name5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene
PubChem CID123155949
Molecular FormulaC12H18ClF
Molecular Weight216.73 g/mol
Exact Mass216.11
IUPAC Name5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene
SMILESC=CC=C(C)C(C)(CC=C)C(C)(F)Cl
InChIInChI=1S/C12H18ClF/c1-6-8-10(3)11(4,9-7-2)12(5,13)14/h6-8H,1-2,9H2,3-5H3
InChIKeyKIGPHHZHBLJNPK-UHFFFAOYSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 54.63
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene?
The IUPAC name of 5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene (CID 123155949) is 5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene.
What is the SMILES notation for 5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene?
The canonical SMILES for 5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene is C=CC=C(C)C(C)(CC=C)C(C)(F)Cl.
What is the InChIKey of 5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene?
The InChIKey is KIGPHHZHBLJNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClF/c1-6-8-10(3)11(4,9-7-2)12(5,13)14/h6-8H,1-2,9H2,3-5H3.
What are the key properties of 5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene?
5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene has a molecular weight of 216.73 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-1-fluoroethyl)-4,5-dimethylocta-1,3,7-triene is sourced from PubChem (CID 123155949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).