1-fluoropyrene

C16H9F — CID 3014031

IUPAC1-fluoropyrene
SMILESFc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9F/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKeyIJGKLOPKLNXDDS-UHFFFAOYSA-N
MW220.25 g/mol
LogP4.72
Rot. Bonds

About 1-fluoropyrene

1-fluoropyrene (PubChem CID 3014031) has the molecular formula C16H9F and a molecular weight of 220.25 g/mol. Its IUPAC name is 1-fluoropyrene.

Molecular Properties

Compound Name1-fluoropyrene
PubChem CID3014031
Molecular FormulaC16H9F
Molecular Weight220.25 g/mol
Exact Mass220.07
IUPAC Name1-fluoropyrene
SMILESFc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C16H9F/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKeyIJGKLOPKLNXDDS-UHFFFAOYSA-N
XLogP4.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoropyrene?
The IUPAC name of 1-fluoropyrene (CID 3014031) is 1-fluoropyrene.
What is the SMILES notation for 1-fluoropyrene?
The canonical SMILES for 1-fluoropyrene is Fc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-fluoropyrene?
The InChIKey is IJGKLOPKLNXDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H.
What are the key properties of 1-fluoropyrene?
1-fluoropyrene has a molecular weight of 220.25 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropyrene is sourced from PubChem (CID 3014031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).