1-ethynyl-5-fluoronaphthalene

C12H7F — CID 86094759

IUPAC1-ethynyl-5-fluoronaphthalene
SMILESC#Cc1cccc2c(F)cccc12
InChIInChI=1S/C12H7F/c1-2-9-5-3-7-11-10(9)6-4-8-12(11)13/h1,3-8H
InChIKeyYKBZPRZHIZXHRH-UHFFFAOYSA-N
MW170.19 g/mol
LogP2.96
Rot. Bonds

About 1-ethynyl-5-fluoronaphthalene

1-ethynyl-5-fluoronaphthalene (PubChem CID 86094759) has the molecular formula C12H7F and a molecular weight of 170.19 g/mol. Its IUPAC name is 1-ethynyl-5-fluoronaphthalene.

Molecular Properties

Compound Name1-ethynyl-5-fluoronaphthalene
PubChem CID86094759
Molecular FormulaC12H7F
Molecular Weight170.19 g/mol
Exact Mass170.05
IUPAC Name1-ethynyl-5-fluoronaphthalene
SMILESC#Cc1cccc2c(F)cccc12
InChIInChI=1S/C12H7F/c1-2-9-5-3-7-11-10(9)6-4-8-12(11)13/h1,3-8H
InChIKeyYKBZPRZHIZXHRH-UHFFFAOYSA-N
XLogP2.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 52.96
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-5-fluoronaphthalene?
The IUPAC name of 1-ethynyl-5-fluoronaphthalene (CID 86094759) is 1-ethynyl-5-fluoronaphthalene.
What is the SMILES notation for 1-ethynyl-5-fluoronaphthalene?
The canonical SMILES for 1-ethynyl-5-fluoronaphthalene is C#Cc1cccc2c(F)cccc12.
What is the InChIKey of 1-ethynyl-5-fluoronaphthalene?
The InChIKey is YKBZPRZHIZXHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F/c1-2-9-5-3-7-11-10(9)6-4-8-12(11)13/h1,3-8H.
What are the key properties of 1-ethynyl-5-fluoronaphthalene?
1-ethynyl-5-fluoronaphthalene has a molecular weight of 170.19 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-5-fluoronaphthalene is sourced from PubChem (CID 86094759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).