2-chloro-3-fluoro-2-methylocta-3,5-diene

C9H14ClF — CID 91409622

IUPAC2-chloro-3-fluoro-2-methylocta-3,5-diene
SMILESCCC=CC=C(F)C(C)(C)Cl
InChIInChI=1S/C9H14ClF/c1-4-5-6-7-8(11)9(2,3)10/h5-7H,4H2,1-3H3
InChIKeyZUIJLSZXJZCSLA-UHFFFAOYSA-N
MW176.66 g/mol
LogP3.82
Rot. Bonds3

About 2-chloro-3-fluoro-2-methylocta-3,5-diene

2-chloro-3-fluoro-2-methylocta-3,5-diene (PubChem CID 91409622) has the molecular formula C9H14ClF and a molecular weight of 176.66 g/mol. Its IUPAC name is 2-chloro-3-fluoro-2-methylocta-3,5-diene.

Molecular Properties

Compound Name2-chloro-3-fluoro-2-methylocta-3,5-diene
PubChem CID91409622
Molecular FormulaC9H14ClF
Molecular Weight176.66 g/mol
Exact Mass176.08
IUPAC Name2-chloro-3-fluoro-2-methylocta-3,5-diene
SMILESCCC=CC=C(F)C(C)(C)Cl
InChIInChI=1S/C9H14ClF/c1-4-5-6-7-8(11)9(2,3)10/h5-7H,4H2,1-3H3
InChIKeyZUIJLSZXJZCSLA-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.66
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-chloro-3-fluoro-2-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

Related Compounds

1-Fluoro-5-chlorostyrene
CID 129714451
2-Chloro-6-fluoro-1-prop-1-en-2-ylcyclohexa-1,3-diene
CID 68266519
1-Chloro-7-fluoro-4,5-dimethylcyclohepta-1,3,5-triene
CID 68267650
(1Z,3Z)-5-chloro-5,8-dimethyl-8-(trifluoromethyl)cycloocta-1,3,6-triene
CID 70320041
(1Z,3Z,8S)-5-chloro-5,8-dimethyl-8-(trifluoromethyl)cycloocta-1,3,6-triene
CID 71193173
(1Z,3Z,5Z)-2-chloro-1-fluoro-4-methylhepta-1,3,5-triene
CID 87152714
(3E,5Z)-4-fluoroocta-3,5-diene
CID 87152869
(3Z,5Z)-5-fluoro-4,6-dimethylocta-1,3,5-triene
CID 88067904
(3Z,5E)-4-chloro-3-fluoro-6-methylocta-1,3,5-triene
CID 88067913
(3Z,5Z)-3-chloro-4-fluoronona-1,3,5-triene
CID 88067990
(3Z,5Z)-4-fluoroocta-3,5-diene
CID 88068018
(3Z,5E)-5-fluoro-4-methylhepta-1,3,5-triene
CID 88236015

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-2-methylocta-3,5-diene?
The IUPAC name of 2-chloro-3-fluoro-2-methylocta-3,5-diene (CID 91409622) is 2-chloro-3-fluoro-2-methylocta-3,5-diene.
What is the SMILES notation for 2-chloro-3-fluoro-2-methylocta-3,5-diene?
The canonical SMILES for 2-chloro-3-fluoro-2-methylocta-3,5-diene is CCC=CC=C(F)C(C)(C)Cl.
What is the InChIKey of 2-chloro-3-fluoro-2-methylocta-3,5-diene?
The InChIKey is ZUIJLSZXJZCSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClF/c1-4-5-6-7-8(11)9(2,3)10/h5-7H,4H2,1-3H3.
What are the key properties of 2-chloro-3-fluoro-2-methylocta-3,5-diene?
2-chloro-3-fluoro-2-methylocta-3,5-diene has a molecular weight of 176.66 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-2-methylocta-3,5-diene is sourced from PubChem (CID 91409622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).