4-fluoro-3-[(E)-oct-1-enyl]benzonitrile

C15H18FN — CID 102396850

IUPAC4-fluoro-3-[(E)-oct-1-enyl]benzonitrile
SMILESCCCCCC/C=C/c1cc(C#N)ccc1F
InChIInChI=1S/C15H18FN/c1-2-3-4-5-6-7-8-14-11-13(12-17)9-10-15(14)16/h7-11H,2-6H2,1H3/b8-7+
InChIKeyPCSGZRXITJCSEF-BQYQJAHWSA-N
MW231.31 g/mol
LogP4.68
Rot. Bonds6

About 4-fluoro-3-[(E)-oct-1-enyl]benzonitrile

4-fluoro-3-[(E)-oct-1-enyl]benzonitrile (PubChem CID 102396850) has the molecular formula C15H18FN and a molecular weight of 231.31 g/mol. Its IUPAC name is 4-fluoro-3-[(E)-oct-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(E)-oct-1-enyl]benzonitrile
PubChem CID102396850
Molecular FormulaC15H18FN
Molecular Weight231.31 g/mol
Exact Mass231.14
IUPAC Name4-fluoro-3-[(E)-oct-1-enyl]benzonitrile
SMILESCCCCCC/C=C/c1cc(C#N)ccc1F
InChIInChI=1S/C15H18FN/c1-2-3-4-5-6-7-8-14-11-13(12-17)9-10-15(14)16/h7-11H,2-6H2,1H3/b8-7+
InChIKeyPCSGZRXITJCSEF-BQYQJAHWSA-N
XLogP4.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(E)-oct-1-enyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(E)-oct-1-enyl]benzonitrile (CID 102396850) is 4-fluoro-3-[(E)-oct-1-enyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(E)-oct-1-enyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(E)-oct-1-enyl]benzonitrile is CCCCCC/C=C/c1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(E)-oct-1-enyl]benzonitrile?
The InChIKey is PCSGZRXITJCSEF-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H18FN/c1-2-3-4-5-6-7-8-14-11-13(12-17)9-10-15(14)16/h7-11H,2-6H2,1H3/b8-7+.
What are the key properties of 4-fluoro-3-[(E)-oct-1-enyl]benzonitrile?
4-fluoro-3-[(E)-oct-1-enyl]benzonitrile has a molecular weight of 231.31 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(E)-oct-1-enyl]benzonitrile is sourced from PubChem (CID 102396850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).