2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene

C11H11F — CID 146550362

IUPAC2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene
SMILESC#CC1=C(F)CC(C)=C(C)C=C1
InChIInChI=1S/C11H11F/c1-4-10-6-5-8(2)9(3)7-11(10)12/h1,5-6H,7H2,2-3H3
InChIKeyHWBISHZGRPFIAI-UHFFFAOYSA-N
MW162.21 g/mol
LogP3.14
Rot. Bonds

About 2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene

2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene (PubChem CID 146550362) has the molecular formula C11H11F and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene
PubChem CID146550362
Molecular FormulaC11H11F
Molecular Weight162.21 g/mol
Exact Mass162.08
IUPAC Name2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene
SMILESC#CC1=C(F)CC(C)=C(C)C=C1
InChIInChI=1S/C11H11F/c1-4-10-6-5-8(2)9(3)7-11(10)12/h1,5-6H,7H2,2-3H3
InChIKeyHWBISHZGRPFIAI-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene (CID 146550362) is 2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene is C#CC1=C(F)CC(C)=C(C)C=C1.
What is the InChIKey of 2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene?
The InChIKey is HWBISHZGRPFIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F/c1-4-10-6-5-8(2)9(3)7-11(10)12/h1,5-6H,7H2,2-3H3.
What are the key properties of 2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene?
2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene has a molecular weight of 162.21 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-fluoro-5,6-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 146550362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).