1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene

C13H15F — CID 146589791

IUPAC1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene
SMILESC#CC1=C(CC)CC(F)=C(CC)C=C1
InChIInChI=1S/C13H15F/c1-4-10-7-8-11(5-2)13(14)9-12(10)6-3/h1,7-8H,5-6,9H2,2-3H3
InChIKeyGMUQYAVUNDOKAR-UHFFFAOYSA-N
MW190.26 g/mol
LogP3.92
Rot. Bonds2

About 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene

1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene (PubChem CID 146589791) has the molecular formula C13H15F and a molecular weight of 190.26 g/mol. Its IUPAC name is 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene
PubChem CID146589791
Molecular FormulaC13H15F
Molecular Weight190.26 g/mol
Exact Mass190.12
IUPAC Name1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene
SMILESC#CC1=C(CC)CC(F)=C(CC)C=C1
InChIInChI=1S/C13H15F/c1-4-10-7-8-11(5-2)13(14)9-12(10)6-3/h1,7-8H,5-6,9H2,2-3H3
InChIKeyGMUQYAVUNDOKAR-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene 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 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene?
The IUPAC name of 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene (CID 146589791) is 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene.
What is the SMILES notation for 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene?
The canonical SMILES for 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene is C#CC1=C(CC)CC(F)=C(CC)C=C1.
What is the InChIKey of 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene?
The InChIKey is GMUQYAVUNDOKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F/c1-4-10-7-8-11(5-2)13(14)9-12(10)6-3/h1,7-8H,5-6,9H2,2-3H3.
What are the key properties of 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene?
1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene has a molecular weight of 190.26 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diethyl-2-ethynyl-6-fluorocyclohepta-1,3,5-triene is sourced from PubChem (CID 146589791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).