1-ethynyl-4-fluorocyclohexa-1,3-diene

C8H7F — CID 123384925

IUPAC1-ethynyl-4-fluorocyclohexa-1,3-diene
SMILESC#CC1=CC=C(F)CC1
InChIInChI=1S/C8H7F/c1-2-7-3-5-8(9)6-4-7/h1,3,5H,4,6H2
InChIKeyPLBQWBQNFPQBMG-UHFFFAOYSA-N
MW122.14 g/mol
LogP2.19
Rot. Bonds

About 1-ethynyl-4-fluorocyclohexa-1,3-diene

1-ethynyl-4-fluorocyclohexa-1,3-diene (PubChem CID 123384925) has the molecular formula C8H7F and a molecular weight of 122.14 g/mol. Its IUPAC name is 1-ethynyl-4-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethynyl-4-fluorocyclohexa-1,3-diene
PubChem CID123384925
Molecular FormulaC8H7F
Molecular Weight122.14 g/mol
Exact Mass122.05
IUPAC Name1-ethynyl-4-fluorocyclohexa-1,3-diene
SMILESC#CC1=CC=C(F)CC1
InChIInChI=1S/C8H7F/c1-2-7-3-5-8(9)6-4-7/h1,3,5H,4,6H2
InChIKeyPLBQWBQNFPQBMG-UHFFFAOYSA-N
XLogP2.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.14
LogP ≤ 52.19
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 1-ethynyl-4-fluorocyclohexa-1,3-diene?
The IUPAC name of 1-ethynyl-4-fluorocyclohexa-1,3-diene (CID 123384925) is 1-ethynyl-4-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-ethynyl-4-fluorocyclohexa-1,3-diene?
The canonical SMILES for 1-ethynyl-4-fluorocyclohexa-1,3-diene is C#CC1=CC=C(F)CC1.
What is the InChIKey of 1-ethynyl-4-fluorocyclohexa-1,3-diene?
The InChIKey is PLBQWBQNFPQBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F/c1-2-7-3-5-8(9)6-4-7/h1,3,5H,4,6H2.
What are the key properties of 1-ethynyl-4-fluorocyclohexa-1,3-diene?
1-ethynyl-4-fluorocyclohexa-1,3-diene has a molecular weight of 122.14 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 123384925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).